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

C17H10F2N4O — CID 135434871

IUPAC2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(Nc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C17H10F2N4O/c18-11-3-1-10(2-4-11)15-14(9-20)16(24)23-17(22-15)21-13-7-5-12(19)6-8-13/h1-8H,(H2,21,22,23,24)
InChIKeyCNTZZBPNOZRBHZ-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.33
Rot. Bonds3

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

2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434871) has the molecular formula C17H10F2N4O and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434871
Molecular FormulaC17H10F2N4O
Molecular Weight324.29 g/mol
Exact Mass324.08
IUPAC Name2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(Nc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C17H10F2N4O/c18-11-3-1-10(2-4-11)15-14(9-20)16(24)23-17(22-15)21-13-7-5-12(19)6-8-13/h1-8H,(H2,21,22,23,24)
InChIKeyCNTZZBPNOZRBHZ-UHFFFAOYSA-N
XLogP3.33
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[1-(2,6-Difluorophenyl)ethyl]-6-hydroxy-5-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 135499849
6-methyl-2-[(2-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135454332
4-((4,6-Dihydroxypyrimidin-2-yl)amino)benzonitrile
CID 45486744
4-((4-Hydroxypyrimidin-2-yl)amino)benzonitrile
CID 10751010
4-[[4-[(2,6-Difluorophenyl)methyl]-6-hydroxy-pyrimidin-2-yl]amino]benzonitrile
CID 136002590
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135401397
2-Anilino-6-(2,6-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137010089
2-Anilino-6-(4-fluorophenyl)-3,8-dihydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137010091
6-Methyl-2-(3-(trifluoromethyl)anilino)-4-pyrimidinol
CID 135431193
N-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)-N'-[2-(trifluoromethyl)phenyl]guanidine
CID 135500932
2-[(4-butylphenyl)amino]-6-propyl-4(3H)-pyrimidinone
CID 135509364
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 135846106

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434871) is 2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(F)cc2)nc(Nc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is CNTZZBPNOZRBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N4O/c18-11-3-1-10(2-4-11)15-14(9-20)16(24)23-17(22-15)21-13-7-5-12(19)6-8-13/h1-8H,(H2,21,22,23,24).
What are the key properties of 2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 324.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).