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

C17H10N4O3 — CID 135872784

IUPAC4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C17H10N4O3/c18-10-14-15(11-6-8-13(9-7-11)21(23)24)19-16(20-17(14)22)12-4-2-1-3-5-12/h1-9H,(H,19,20,22)
InChIKeyZDWUIKKPNUHGJT-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.88
Rot. Bonds3

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

4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135872784) has the molecular formula C17H10N4O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135872784
Molecular FormulaC17H10N4O3
Molecular Weight318.29 g/mol
Exact Mass318.08
IUPAC Name4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C17H10N4O3/c18-10-14-15(11-6-8-13(9-7-11)21(23)24)19-16(20-17(14)22)12-4-2-1-3-5-12/h1-9H,(H,19,20,22)
InChIKeyZDWUIKKPNUHGJT-UHFFFAOYSA-N
XLogP2.88
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
CID 139060721
2-[2-[[4-(4-nitrophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572326
2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile
CID 10691188
2-[4-(aminomethyl)phenyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136901658
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 177443254
4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]aniline
CID 141021158
4,5-bis(4-chlorophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 2832814
4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline
CID 101105768
[4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
CID 3924328

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile (CID 135872784) is 4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZDWUIKKPNUHGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O3/c18-10-14-15(11-6-8-13(9-7-11)21(23)24)19-16(20-17(14)22)12-4-2-1-3-5-12/h1-9H,(H,19,20,22).
What are the key properties of 4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 318.29 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135872784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).