2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C19H16N4O3 — CID 135491607

IUPAC2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C19H16N4O3/c1-25-14-7-3-12(4-8-14)17-16(11-20)18(24)23-19(22-17)21-13-5-9-15(26-2)10-6-13/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyLSSZFIOCADGXCN-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.07
Rot. Bonds5

About 2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135491607) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135491607
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C19H16N4O3/c1-25-14-7-3-12(4-8-14)17-16(11-20)18(24)23-19(22-17)21-13-5-9-15(26-2)10-6-13/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyLSSZFIOCADGXCN-UHFFFAOYSA-N
XLogP3.07
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401
4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile
CID 135682176
4-(4-methoxyphenyl)-6-oxo-2-(2-phenylanilino)-1H-pyrimidine-5-carbonitrile
CID 135682212
2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434903
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135535697
N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide
CID 142008210
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162656322
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-(4-chloroanilino)-5-cyano-4-[4-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682168
4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 142008326
2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137301699

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135491607) is 2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(Nc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is LSSZFIOCADGXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-25-14-7-3-12(4-8-14)17-16(11-20)18(24)23-19(22-17)21-13-5-9-15(26-2)10-6-13/h3-10H,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 348.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135491607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).