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

C21H17FN4O2S — CID 135552524

IUPAC(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H17FN4O2S/c1-12-3-5-14(6-4-12)18-17(11-23)20(28)26-21(25-18)29-13(2)19(27)24-16-9-7-15(22)8-10-16/h3-10,13H,1-2H3,(H,24,27)(H,25,26,28)/t13-/m0/s1
InChIKeyAOGKZYAWQRAIPD-ZDUSSCGKSA-N
MW408.46 g/mol
LogP3.88
Rot. Bonds5

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

(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 135552524) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID135552524
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H17FN4O2S/c1-12-3-5-14(6-4-12)18-17(11-23)20(28)26-21(25-18)29-13(2)19(27)24-16-9-7-15(22)8-10-16/h3-10,13H,1-2H3,(H,24,27)(H,25,26,28)/t13-/m0/s1
InChIKeyAOGKZYAWQRAIPD-ZDUSSCGKSA-N
XLogP3.88
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (CID 135552524) is (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is Cc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is AOGKZYAWQRAIPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-12-3-5-14(6-4-12)18-17(11-23)20(28)26-21(25-18)29-13(2)19(27)24-16-9-7-15(22)8-10-16/h3-10,13H,1-2H3,(H,24,27)(H,25,26,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 408.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 135552524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).