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

C18H13FN4O2 — CID 135434917

IUPAC2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H13FN4O2/c1-25-14-8-2-11(3-9-14)16-15(10-20)17(24)23-18(22-16)21-13-6-4-12(19)5-7-13/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyLFLUHPUXCQBECX-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.20
Rot. Bonds4

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

2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434917) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434917
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H13FN4O2/c1-25-14-8-2-11(3-9-14)16-15(10-20)17(24)23-18(22-16)21-13-6-4-12(19)5-7-13/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyLFLUHPUXCQBECX-UHFFFAOYSA-N
XLogP3.20
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.20
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

(2Z,5Z)-5-(4-methoxybenzylidene)-2-(phenylimino)-4-imidazolidinone
CID 135747162
1-(5-Benzyl-6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-3-(4-methoxyphenyl)guanidine
CID 135516108
6-(3,4-dimethoxyphenyl)-2-(phenylamino)pyrimidin-4(3H)-one
CID 135645511
1-[(4-Methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
CID 58578701
6-(4-Fluorophenyl)-2-(4-methoxyanilino)-3,8-dihydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137010092
5-Fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290240
1-[(3,4-Difluorophenyl)methyl]-5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134291113
1-[(3,5-Difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile
CID 134291157
2-(5-Methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile
CID 134291427
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134291481
5-Fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510
1-[(3,4-Difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134469074

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434917) is 2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is LFLUHPUXCQBECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c1-25-14-8-2-11(3-9-14)16-15(10-20)17(24)23-18(22-16)21-13-6-4-12(19)5-7-13/h2-9H,1H3,(H2,21,22,23,24).
What are the key properties of 2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 336.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).