N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide

C14H14ClN3OS — CID 20899661

IUPACN-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2cccc(Cl)c2C)c(C)n1
InChIInChI=1S/C14H14ClN3OS/c1-8-11(15)5-4-6-12(8)18-13(19)10-7-16-14(20-3)17-9(10)2/h4-7H,1-3H3,(H,18,19)
InChIKeyBYWDQVSZQZWFDO-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.72
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide

N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 20899661) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID20899661
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC NameN-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2cccc(Cl)c2C)c(C)n1
InChIInChI=1S/C14H14ClN3OS/c1-8-11(15)5-4-6-12(8)18-13(19)10-7-16-14(20-3)17-9(10)2/h4-7H,1-3H3,(H,18,19)
InChIKeyBYWDQVSZQZWFDO-UHFFFAOYSA-N
XLogP3.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 2819595
2-(methylthio)-N-phenyl-5-pyrimidinecarboxamide
CID 2231248
N-(2-chlorophenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20899660
2-amino-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 1487911
N-(4-ethylphenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 6625834
5-chloro-N-(2,6-dimethylphenyl)-2-(methylthio)pyrimidine-4-carboxamide
CID 16435314
5-chloro-N-(2-methylphenyl)-2-(methylsulfanyl)pyrimidine-4-carboxamide
CID 16435679
N-(4-chlorophenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20899656
4-methyl-N-(2-methylphenyl)-2-(methylthio)pyrimidine-5-carboxamide
CID 20913554
N-(2,5-Dimethylphenyl)-4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxamide
CID 20913556
2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 2780275
2-(3 Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid benzylamide
CID 9931203

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide (CID 20899661) is N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2cccc(Cl)c2C)c(C)n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is BYWDQVSZQZWFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-8-11(15)5-4-6-12(8)18-13(19)10-7-16-14(20-3)17-9(10)2/h4-7H,1-3H3,(H,18,19).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 307.81 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 20899661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).