(2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide

C21H21ClN4O2S — CID 1264259

IUPAC(2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide
SMILESC[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2S/c1-14(20(28)24-17-9-7-16(22)8-10-17)29-21-25-19(27)13-18(23)26(21)12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12,23H2,1H3,(H,24,28)/t14-/m0/s1
InChIKeyLIZKXMHIBZECLW-AWEZNQCLSA-N
MW428.95 g/mol
LogP3.84
Rot. Bonds7

About (2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide

(2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide (PubChem CID 1264259) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is (2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide
PubChem CID1264259
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name(2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide
SMILESC[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2S/c1-14(20(28)24-17-9-7-16(22)8-10-17)29-21-25-19(27)13-18(23)26(21)12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12,23H2,1H3,(H,24,28)/t14-/m0/s1
InChIKeyLIZKXMHIBZECLW-AWEZNQCLSA-N
XLogP3.84
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 2946118
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(2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 895520
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 3985436
methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate
CID 5302136
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 42974821
N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42974855
N-carbamoyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4875315
2-(2-amino-4-chlorophenyl)sulfanyl-N-phenylpropanamide
CID 43117508
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 1151556
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide?
The IUPAC name of (2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide (CID 1264259) is (2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide is C[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide?
The InChIKey is LIZKXMHIBZECLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-14(20(28)24-17-9-7-16(22)8-10-17)29-21-25-19(27)13-18(23)26(21)12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12,23H2,1H3,(H,24,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide?
(2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide has a molecular weight of 428.95 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 1264259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).