2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H12F3N3O — CID 136741416

IUPAC2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cccc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C13H12F3N3O/c1-8-3-2-4-9(5-8)7-17-12-18-10(13(14,15)16)6-11(20)19-12/h2-6H,7H2,1H3,(H2,17,18,19,20)
InChIKeyOOYUMSLARZEUMC-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.71
Rot. Bonds3

About 2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741416) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741416
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cccc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C13H12F3N3O/c1-8-3-2-4-9(5-8)7-17-12-18-10(13(14,15)16)6-11(20)19-12/h2-6H,7H2,1H3,(H2,17,18,19,20)
InChIKeyOOYUMSLARZEUMC-UHFFFAOYSA-N
XLogP2.71
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-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-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741416) is 2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1cccc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is OOYUMSLARZEUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-8-3-2-4-9(5-8)7-17-12-18-10(13(14,15)16)6-11(20)19-12/h2-6H,7H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 283.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).