N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide

C21H20ClN3OS — CID 46305138

IUPACN-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3OS/c1-3-19(21(26)25-17-11-9-16(22)10-12-17)27-20-13-18(23-14(2)24-20)15-7-5-4-6-8-15/h4-13,19H,3H2,1-2H3,(H,25,26)
InChIKeyHBBYKQDRVKZSFO-UHFFFAOYSA-N
MW397.93 g/mol
LogP5.61
Rot. Bonds6

About N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide

N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46305138) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46305138
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC NameN-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3OS/c1-3-19(21(26)25-17-11-9-16(22)10-12-17)27-20-13-18(23-14(2)24-20)15-7-5-4-6-8-15/h4-13,19H,3H2,1-2H3,(H,25,26)
InChIKeyHBBYKQDRVKZSFO-UHFFFAOYSA-N
XLogP5.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305120
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305252
N-(2-methylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305121
methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305288
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
(2R)-N-(4-chlorophenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 795640
N-(4-fluorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 16876874
ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305259
(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 7345794
N-(3,5-dichlorophenyl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301827
N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide
CID 46302357
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305295

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide (CID 46305138) is N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide is CCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is HBBYKQDRVKZSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-3-19(21(26)25-17-11-9-16(22)10-12-17)27-20-13-18(23-14(2)24-20)15-7-5-4-6-8-15/h4-13,19H,3H2,1-2H3,(H,25,26).
What are the key properties of N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 397.93 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46305138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).