2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one

C13H14FN3O — CID 136740970

IUPAC2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN3O/c1-8(2)11-7-12(18)17-13(16-11)15-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H2,15,16,17,18)
InChIKeyCWNUNQCAKJCGDZ-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.78
Rot. Bonds3

About 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one

2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136740970) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136740970
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN3O/c1-8(2)11-7-12(18)17-13(16-11)15-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H2,15,16,17,18)
InChIKeyCWNUNQCAKJCGDZ-UHFFFAOYSA-N
XLogP2.78
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one (CID 136740970) is 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is CWNUNQCAKJCGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-8(2)11-7-12(18)17-13(16-11)15-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 247.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136740970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).