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

C22H22N4O2S — CID 8512732

IUPAC(2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C22H22N4O2S/c1-15-13-19(18-11-7-4-8-12-18)25-22(24-15)29-16(2)20(27)26-21(28)23-14-17-9-5-3-6-10-17/h3-13,16H,14H2,1-2H3,(H2,23,26,27,28)/t16-/m0/s1
InChIKeyRVDDLEZVYWILMB-INIZCTEOSA-N
MW406.51 g/mol
LogP3.96
Rot. Bonds6

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

(2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 8512732) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID8512732
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name(2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C22H22N4O2S/c1-15-13-19(18-11-7-4-8-12-18)25-22(24-15)29-16(2)20(27)26-21(28)23-14-17-9-5-3-6-10-17/h3-13,16H,14H2,1-2H3,(H2,23,26,27,28)/t16-/m0/s1
InChIKeyRVDDLEZVYWILMB-INIZCTEOSA-N
XLogP3.96
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate
CID 8512446
(2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 8985972
(2R)-N-(cyclohexylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8731025
(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(2R)-2-phenylpropyl]propanamide
CID 8731155
(2S)-N-benzyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152152
N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide
CID 8731420
N-(benzylcarbamoyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
CID 51236112
N-(benzylcarbamoyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 46789422
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8731031
N-(benzylcarbamoyl)-2-methylsulfanylpropanamide
CID 47263081
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55419043
(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954251

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide (CID 8512732) is (2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide is Cc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)NC(=O)NCc2ccccc2)n1.
What is the InChIKey of (2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is RVDDLEZVYWILMB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-13-19(18-11-7-4-8-12-18)25-22(24-15)29-16(2)20(27)26-21(28)23-14-17-9-5-3-6-10-17/h3-13,16H,14H2,1-2H3,(H2,23,26,27,28)/t16-/m0/s1.
What are the key properties of (2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide?
(2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 406.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 8512732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).