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

C13H12F3N3O2 — CID 136741360

IUPAC2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1cccc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C13H12F3N3O2/c1-21-9-4-2-3-8(5-9)7-17-12-18-10(13(14,15)16)6-11(20)19-12/h2-6H,7H2,1H3,(H2,17,18,19,20)
InChIKeyLBNMUWPPDWFLIY-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.41
Rot. Bonds4

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

2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741360) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741360
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1cccc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C13H12F3N3O2/c1-21-9-4-2-3-8(5-9)7-17-12-18-10(13(14,15)16)6-11(20)19-12/h2-6H,7H2,1H3,(H2,17,18,19,20)
InChIKeyLBNMUWPPDWFLIY-UHFFFAOYSA-N
XLogP2.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741416
2-(ethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135484722
(3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate
CID 135530402
4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 136850355
8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493345
N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 15987740
4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 135993652
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802817
6-chloro-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
CID 63587268
6-chloro-2-N-[(3-methoxyphenyl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80798291
N-[(3-chlorophenyl)methyl]-6-methoxy-1H-benzimidazol-2-amine
CID 82564361
6-fluoro-N-[(3-methoxyphenyl)methyl]-1,3-benzothiazol-2-amine
CID 79143476

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741360) is 2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is COc1cccc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LBNMUWPPDWFLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-21-9-4-2-3-8(5-9)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-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 299.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).