4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile

C26H22N4O3 — CID 142008326

IUPAC4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(Nc3ccc(C)cc3)[nH]c(=O)c2C#N)cc1OCc1ccccc1
InChIInChI=1S/C26H22N4O3/c1-17-8-11-20(12-9-17)28-26-29-24(21(15-27)25(31)30-26)19-10-13-22(32-2)23(14-19)33-16-18-6-4-3-5-7-18/h3-14H,16H2,1-2H3,(H2,28,29,30,31)
InChIKeyUVEMNWNKFOOAKO-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.95
Rot. Bonds7

About 4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 142008326) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID142008326
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(Nc3ccc(C)cc3)[nH]c(=O)c2C#N)cc1OCc1ccccc1
InChIInChI=1S/C26H22N4O3/c1-17-8-11-20(12-9-17)28-26-29-24(21(15-27)25(31)30-26)19-10-13-22(32-2)23(14-19)33-16-18-6-4-3-5-7-18/h3-14H,16H2,1-2H3,(H2,28,29,30,31)
InChIKeyUVEMNWNKFOOAKO-UHFFFAOYSA-N
XLogP4.95
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.95
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

4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584640
2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401
4-[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590024
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573308
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
2-[2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573372
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027
N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide
CID 142008210
4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590004
5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid
CID 168590190

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 142008326) is 4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(Nc3ccc(C)cc3)[nH]c(=O)c2C#N)cc1OCc1ccccc1.
What is the InChIKey of 4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is UVEMNWNKFOOAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-17-8-11-20(12-9-17)28-26-29-24(21(15-27)25(31)30-26)19-10-13-22(32-2)23(14-19)33-16-18-6-4-3-5-7-18/h3-14H,16H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 438.49 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 142008326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).