2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile

C19H17FN4O2 — CID 142008186

IUPAC2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(C2=C(C#N)C(=O)NC(C)(Nc3cccc(F)c3)N2)cc1
InChIInChI=1S/C19H17FN4O2/c1-19(22-14-5-3-4-13(20)10-14)23-17(16(11-21)18(25)24-19)12-6-8-15(26-2)9-7-12/h3-10,22-23H,1-2H3,(H,24,25)
InChIKeyWVTWHLMHTOKSFK-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.57
Rot. Bonds4

About 2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile

2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile (PubChem CID 142008186) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile
PubChem CID142008186
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(C2=C(C#N)C(=O)NC(C)(Nc3cccc(F)c3)N2)cc1
InChIInChI=1S/C19H17FN4O2/c1-19(22-14-5-3-4-13(20)10-14)23-17(16(11-21)18(25)24-19)12-6-8-15(26-2)9-7-12/h3-10,22-23H,1-2H3,(H,24,25)
InChIKeyWVTWHLMHTOKSFK-UHFFFAOYSA-N
XLogP2.57
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
CID 22550612
4-(4-methoxyphenyl)-2-methyl-2-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 118493270
2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 66508156
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599758
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
CID 20962365
1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999177
1-N-(3-fluorophenyl)-2-N-(4-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143442
3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110593607
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
2-(3-fluorophenyl)-6-methoxynaphthalene
CID 45156519
4-fluoro-2-(4-methoxyphenyl)benzonitrile
CID 67042916
2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
CID 60990264

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile (CID 142008186) is 2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile is COc1ccc(C2=C(C#N)C(=O)NC(C)(Nc3cccc(F)c3)N2)cc1.
What is the InChIKey of 2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile?
The InChIKey is WVTWHLMHTOKSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-19(22-14-5-3-4-13(20)10-14)23-17(16(11-21)18(25)24-19)12-6-8-15(26-2)9-7-12/h3-10,22-23H,1-2H3,(H,24,25).
What are the key properties of 2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile?
2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile has a molecular weight of 352.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 142008186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).