(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide

C21H18N4O2S — CID 135552519

IUPAC(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)Nc3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H18N4O2S/c1-13-8-10-15(11-9-13)18-17(12-22)20(27)25-21(24-18)28-14(2)19(26)23-16-6-4-3-5-7-16/h3-11,14H,1-2H3,(H,23,26)(H,24,25,27)/t14-/m1/s1
InChIKeyUHIGHIJJTSPAFX-CQSZACIVSA-N
MW390.47 g/mol
LogP3.74
Rot. Bonds5

About (2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide

(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 135552519) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is (2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
PubChem CID135552519
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)Nc3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H18N4O2S/c1-13-8-10-15(11-9-13)18-17(12-22)20(27)25-21(24-18)28-14(2)19(26)23-16-6-4-3-5-7-16/h3-11,14H,1-2H3,(H,23,26)(H,24,25,27)/t14-/m1/s1
InChIKeyUHIGHIJJTSPAFX-CQSZACIVSA-N
XLogP3.74
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.74
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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Launch Full Analysis

Related Compounds

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136902259
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135781022
methyl 4-[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate;hydrochloride
CID 163326086
(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-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136902250
methyl (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552470
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 135537838
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 135827624
(2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 135938007
(2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 135938003

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide (CID 135552519) is (2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide is Cc1ccc(-c2nc(S[C@H](C)C(=O)Nc3ccccc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of (2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is UHIGHIJJTSPAFX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-8-10-15(11-9-13)18-17(12-22)20(27)25-21(24-18)28-14(2)19(26)23-16-6-4-3-5-7-16/h3-11,14H,1-2H3,(H,23,26)(H,24,25,27)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide?
(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 390.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 135552519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).