3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile

C12H8FN3O2 — CID 106951711

IUPAC3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1[nH]c(=O)ncc1F
InChIInChI=1S/C12H8FN3O2/c1-18-10-3-2-7(5-14)4-8(10)11-9(13)6-15-12(17)16-11/h2-4,6H,1H3,(H,15,16,17)
InChIKeyCYKOAELLOQULKV-UHFFFAOYSA-N
MW245.21 g/mol
LogP1.46
Rot. Bonds2

About 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile

3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile (PubChem CID 106951711) has the molecular formula C12H8FN3O2 and a molecular weight of 245.21 g/mol. Its IUPAC name is 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile
PubChem CID106951711
Molecular FormulaC12H8FN3O2
Molecular Weight245.21 g/mol
Exact Mass245.06
IUPAC Name3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1[nH]c(=O)ncc1F
InChIInChI=1S/C12H8FN3O2/c1-18-10-3-2-7(5-14)4-8(10)11-9(13)6-15-12(17)16-11/h2-4,6H,1H3,(H,15,16,17)
InChIKeyCYKOAELLOQULKV-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

Analyze 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(5-chloro-2-methoxyphenyl)-5-fluoro-1H-pyrimidin-2-one
CID 106514718
6-(2,4-dimethoxyphenyl)-5-fluoro-1H-pyrimidin-2-one
CID 106516713
5-fluoro-6-(6-methoxy-3-pyridinyl)-1H-pyrimidin-2-one
CID 106516036
3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
CID 106951013
5-fluoro-6-(2-fluorophenyl)-1H-pyrimidin-2-one
CID 106516268
4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
CID 155342269
3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile
CID 106951430
3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile
CID 165135117
4-methoxy-3-[3-(methylamino)pyrazin-2-yl]benzonitrile
CID 106951570
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid
CID 106950943
4-methoxy-3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 23441640

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile?
The IUPAC name of 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile (CID 106951711) is 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1[nH]c(=O)ncc1F.
What is the InChIKey of 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile?
The InChIKey is CYKOAELLOQULKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2/c1-18-10-3-2-7(5-14)4-8(10)11-9(13)6-15-12(17)16-11/h2-4,6H,1H3,(H,15,16,17).
What are the key properties of 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile?
3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile 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 3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 106951711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).