(2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide

C23H21ClN4O2S — CID 135938003

IUPAC(2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
SMILESCCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C23H21ClN4O2S/c1-4-15-7-5-6-13(2)19(15)26-21(29)14(3)31-23-27-20(18(12-25)22(30)28-23)16-8-10-17(24)11-9-16/h5-11,14H,4H2,1-3H3,(H,26,29)(H,27,28,30)/t14-/m0/s1
InChIKeyVXPHAPXKUVORRX-AWEZNQCLSA-N
MW452.97 g/mol
LogP4.95
Rot. Bonds6

About (2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide

(2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide (PubChem CID 135938003) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
PubChem CID135938003
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name(2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
SMILESCCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C23H21ClN4O2S/c1-4-15-7-5-6-13(2)19(15)26-21(29)14(3)31-23-27-20(18(12-25)22(30)28-23)16-8-10-17(24)11-9-16/h5-11,14H,4H2,1-3H3,(H,26,29)(H,27,28,30)/t14-/m0/s1
InChIKeyVXPHAPXKUVORRX-AWEZNQCLSA-N
XLogP4.95
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 135938007
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 135938011
(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 135552519
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136902259
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135781022
(2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 135827626
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552766
N-(2-ethyl-6-methylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640008
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
methyl 4-[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate;hydrochloride
CID 163326086
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136902250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide (CID 135938003) is (2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide is CCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide?
The InChIKey is VXPHAPXKUVORRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-4-15-7-5-6-13(2)19(15)26-21(29)14(3)31-23-27-20(18(12-25)22(30)28-23)16-8-10-17(24)11-9-16/h5-11,14H,4H2,1-3H3,(H,26,29)(H,27,28,30)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide?
(2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide has a molecular weight of 452.97 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide is sourced from PubChem (CID 135938003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).