4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile

C19H14N4O3S — CID 135911845

IUPAC4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H14N4O3S/c20-12-16-17(14-7-4-8-15(11-14)23(25)26)21-19(22-18(16)24)27-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2,(H,21,22,24)
InChIKeyUVLOJORRNQAMKG-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.55
Rot. Bonds6

About 4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile

4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135911845) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile
PubChem CID135911845
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H14N4O3S/c20-12-16-17(14-7-4-8-15(11-14)23(25)26)21-19(22-18(16)24)27-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2,(H,21,22,24)
InChIKeyUVLOJORRNQAMKG-UHFFFAOYSA-N
XLogP3.55
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile (CID 135911845) is 4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCCc2ccccc2)[nH]c1=O.
What is the InChIKey of 4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is UVLOJORRNQAMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c20-12-16-17(14-7-4-8-15(11-14)23(25)26)21-19(22-18(16)24)27-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2,(H,21,22,24).
What are the key properties of 4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 378.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135911845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).