(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide

C23H20N4OS — CID 34319696

IUPAC(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
SMILESCc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)Nc2cccc3ncccc23)n1
InChIInChI=1S/C23H20N4OS/c1-15-14-21(17-8-4-3-5-9-17)27-23(25-15)29-16(2)22(28)26-20-12-6-11-19-18(20)10-7-13-24-19/h3-14,16H,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyXGWCSCLFDFMHPX-INIZCTEOSA-N
MW400.51 g/mol
LogP5.12
Rot. Bonds5

About (2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide

(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide (PubChem CID 34319696) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is (2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
PubChem CID34319696
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
SMILESCc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)Nc2cccc3ncccc23)n1
InChIInChI=1S/C23H20N4OS/c1-15-14-21(17-8-4-3-5-9-17)27-23(25-15)29-16(2)22(28)26-20-12-6-11-19-18(20)10-7-13-24-19/h3-14,16H,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyXGWCSCLFDFMHPX-INIZCTEOSA-N
XLogP5.12
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8512560
2-methylsulfanyl-N-quinolin-5-ylpropanamide
CID 47188211
methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate
CID 8512446
2-methyl-6-phenyl-N-quinolin-5-ylpyridine-3-carboxamide
CID 34130475
N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide
CID 8731420
2,3-dimethyl-4-oxo-4-(quinolin-5-ylamino)butanoic acid
CID 103496081
(2R)-2-(1-phenylimidazol-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 34854474
2-(1-phenylimidazol-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 42944877
(2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8512732
(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(2R)-2-phenylpropyl]propanamide
CID 8731155
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 46526290
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide?
The IUPAC name of (2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide (CID 34319696) is (2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide.
What is the SMILES notation for (2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide?
The canonical SMILES for (2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide is Cc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)Nc2cccc3ncccc23)n1.
What is the InChIKey of (2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide?
The InChIKey is XGWCSCLFDFMHPX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-15-14-21(17-8-4-3-5-9-17)27-23(25-15)29-16(2)22(28)26-20-12-6-11-19-18(20)10-7-13-24-19/h3-14,16H,1-2H3,(H,26,28)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide?
(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide has a molecular weight of 400.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide is sourced from PubChem (CID 34319696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).