(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide

C20H17ClFN3OS — CID 8512560

IUPAC(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)n1
InChIInChI=1S/C20H17ClFN3OS/c1-12-10-18(14-6-4-3-5-7-14)25-20(23-12)27-13(2)19(26)24-17-9-8-15(21)11-16(17)22/h3-11,13H,1-2H3,(H,24,26)/t13-/m0/s1
InChIKeyZCAAWYQPGXZRFH-ZDUSSCGKSA-N
MW401.89 g/mol
LogP5.36
Rot. Bonds5

About (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide

(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 8512560) has the molecular formula C20H17ClFN3OS and a molecular weight of 401.89 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID8512560
Molecular FormulaC20H17ClFN3OS
Molecular Weight401.89 g/mol
Exact Mass401.08
IUPAC Name(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)n1
InChIInChI=1S/C20H17ClFN3OS/c1-12-10-18(14-6-4-3-5-7-14)25-20(23-12)27-13(2)19(26)24-17-9-8-15(21)11-16(17)22/h3-11,13H,1-2H3,(H,24,26)/t13-/m0/s1
InChIKeyZCAAWYQPGXZRFH-ZDUSSCGKSA-N
XLogP5.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145589
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 8985849
(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 34319696
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8731031
methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate
CID 8512446
N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide
CID 8731420
(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(2R)-2-phenylpropyl]propanamide
CID 8731155
(2R)-N-(2,4-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8569818
(2R)-N-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 975208
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417259
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741
(2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8512732

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide (CID 8512560) is (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide is Cc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)n1.
What is the InChIKey of (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is ZCAAWYQPGXZRFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17ClFN3OS/c1-12-10-18(14-6-4-3-5-7-14)25-20(23-12)27-13(2)19(26)24-17-9-8-15(21)11-16(17)22/h3-11,13H,1-2H3,(H,24,26)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide?
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 401.89 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 8512560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).