N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide

C19H18ClN3O3S2 — CID 24652692

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)c2c(C)nc(-c3cccs3)nc2SC)c(OC)cc1Cl
InChIInChI=1S/C19H18ClN3O3S2/c1-10-16(19(27-4)23-17(21-10)15-6-5-7-28-15)18(24)22-12-9-13(25-2)11(20)8-14(12)26-3/h5-9H,1-4H3,(H,22,24)
InChIKeyPKIBGLNAFKMDEH-UHFFFAOYSA-N
MW435.96 g/mol
LogP5.16
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide (PubChem CID 24652692) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide
PubChem CID24652692
Molecular FormulaC19H18ClN3O3S2
Molecular Weight435.96 g/mol
Exact Mass435.05
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)c2c(C)nc(-c3cccs3)nc2SC)c(OC)cc1Cl
InChIInChI=1S/C19H18ClN3O3S2/c1-10-16(19(27-4)23-17(21-10)15-6-5-7-28-15)18(24)22-12-9-13(25-2)11(20)8-14(12)26-3/h5-9H,1-4H3,(H,22,24)
InChIKeyPKIBGLNAFKMDEH-UHFFFAOYSA-N
XLogP5.16
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24652666
N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 42058339
4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24652684
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152330
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 731690
3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1102003
N-(4-chloro-2,5-dimethoxyphenyl)thiophene-3-carboxamide
CID 17401848
N-(4-chloro-2,5-dimethoxyphenyl)-3-fluorobenzamide
CID 4060765
N-(4-chloro-2,5-dimethoxyphenyl)-3,5-dimethylbenzamide
CID 918553
6-chloro-N-(4-chloro-2,5-dimethoxyphenyl)pyrazine-2-carboxamide
CID 103336862
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 42058383
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide (CID 24652692) is N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide is COc1cc(NC(=O)c2c(C)nc(-c3cccs3)nc2SC)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide?
The InChIKey is PKIBGLNAFKMDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S2/c1-10-16(19(27-4)23-17(21-10)15-6-5-7-28-15)18(24)22-12-9-13(25-2)11(20)8-14(12)26-3/h5-9H,1-4H3,(H,22,24).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide has a molecular weight of 435.96 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 24652692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).