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

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Related Compounds

2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741360
2-(ethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135484722
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741427
2-[(4,6-dimethylquinazolin-2-yl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135786425
6-chloro-N-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102715553
6-[(3-methylphenyl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274759
tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate
CID 135542913
2-methyl-4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871781
4-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one
CID 135484464
3-[(3-methylphenyl)methylamino]cyclopent-2-en-1-one
CID 104788283
2-N-ethyl-6-N-[(3-methylphenyl)methyl]pyridine-2,6-diamine
CID 80791291
2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 28542855

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).