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

C21H20N4O2 — CID 135682176

IUPAC4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(Nc3ccc(C(C)C)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H20N4O2/c1-13(2)14-4-8-16(9-5-14)23-21-24-19(18(12-22)20(26)25-21)15-6-10-17(27-3)11-7-15/h4-11,13H,1-3H3,(H2,23,24,25,26)
InChIKeyVVFAVIMXZNURAG-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.18
Rot. Bonds5

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

4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile (PubChem CID 135682176) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile
PubChem CID135682176
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(Nc3ccc(C(C)C)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H20N4O2/c1-13(2)14-4-8-16(9-5-14)23-21-24-19(18(12-22)20(26)25-21)15-6-10-17(27-3)11-7-15/h4-11,13H,1-3H3,(H2,23,24,25,26)
InChIKeyVVFAVIMXZNURAG-UHFFFAOYSA-N
XLogP4.18
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.18
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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Related Compounds

2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401
4-(4-methoxyphenyl)-6-oxo-2-(2-phenylanilino)-1H-pyrimidine-5-carbonitrile
CID 135682212
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
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
2-(4-chloroanilino)-5-cyano-4-[4-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682168
2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137301699
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
4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 142008326

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile (CID 135682176) is 4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(Nc3ccc(C(C)C)cc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile?
The InChIKey is VVFAVIMXZNURAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13(2)14-4-8-16(9-5-14)23-21-24-19(18(12-22)20(26)25-21)15-6-10-17(27-3)11-7-15/h4-11,13H,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135682176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).