Cas no 877125-88-7 (5-Pyrimidinecarboxamide, 4,6-dichloro-2-(methylthio)-N-(phenylmethyl)-)
877125-88-7 structure
Product Name:5-Pyrimidinecarboxamide, 4,6-dichloro-2-(methylthio)-N-(phenylmethyl)-
CAS No:877125-88-7
MF:C13H11Cl2N3OS
MW:328.216939210892
CID:2127403
Update Time:2023-11-18
5-Pyrimidinecarboxamide, 4,6-dichloro-2-(methylthio)-N-(phenylmethyl)- Chemical and Physical Properties
Names and Identifiers
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- N-benzyl-4,6-dichloro-2-(methylthio)pyrimidine-5-carboxamide
- SJXFVWHMSYNKHQ-UHFFFAOYSA-N
- 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid benzylamide
- CID 86627801
- 5-Pyrimidinecarboxamide, 4,6-dichloro-2-(methylthio)-N-(phenylmethyl)-
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- Inchi： 1S/C13H11Cl2N3OS/c1-20-13-17-10(14)9(11(15)18-13)12(19)16-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,19)
- InChI Key： SJXFVWHMSYNKHQ-UHFFFAOYSA-N
- SMILES： ClC1C(=C(N=C(N=1)SC)Cl)C(NCC1C=CC=CC=1)=O
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 20
- Rotatable Bond Count: 4
- Complexity: 317
- Topological Polar Surface Area: 80.2
Experimental Properties
- Density: 1.45±0.1 g/cm3(Predicted)
- Boiling Point: 481.2±45.0 °C(Predicted)
- pka: 11.41±0.46(Predicted)
5-Pyrimidinecarboxamide, 4,6-dichloro-2-(methylthio)-N-(phenylmethyl)- Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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