2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C12H8FN3O2 — CID 107923253

IUPAC2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2ncc(C#N)c(=O)[nH]2)ccc1F
InChIInChI=1S/C12H8FN3O2/c1-18-10-4-7(2-3-9(10)13)11-15-6-8(5-14)12(17)16-11/h2-4,6H,1H3,(H,15,16,17)
InChIKeyOSZYNESYMNTDRK-UHFFFAOYSA-N
MW245.21 g/mol
LogP1.46
Rot. Bonds2

About 2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 107923253) has the molecular formula C12H8FN3O2 and a molecular weight of 245.21 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID107923253
Molecular FormulaC12H8FN3O2
Molecular Weight245.21 g/mol
Exact Mass245.06
IUPAC Name2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2ncc(C#N)c(=O)[nH]2)ccc1F
InChIInChI=1S/C12H8FN3O2/c1-18-10-4-7(2-3-9(10)13)11-15-6-8(5-14)12(17)16-11/h2-4,6H,1H3,(H,15,16,17)
InChIKeyOSZYNESYMNTDRK-UHFFFAOYSA-N
XLogP1.46
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 82298468
methyl 2-(4-fluoro-3-methoxyphenyl)-1H-imidazole-5-carboxylate
CID 114016258
2-(4-fluoro-3-methoxyphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136938664
2-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136889662
2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136889800
2-(4-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 21388807
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
5-bromo-2-(4-fluoro-3-methoxyphenyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136889677
N-[[2-(4-fluoro-3-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 107923117
methyl 4-(5-methoxy-6-oxo-1H-pyrimidin-2-yl)benzoate
CID 165456086
4-ethyl-2-(4-fluoro-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136938663
2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-amine
CID 107922532

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 107923253) is 2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1cc(-c2ncc(C#N)c(=O)[nH]2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is OSZYNESYMNTDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2/c1-18-10-4-7(2-3-9(10)13)11-15-6-8(5-14)12(17)16-11/h2-4,6H,1H3,(H,15,16,17).
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 245.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 107923253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).