7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one

C13H10F3N5O — CID 135540601

IUPAC7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one
SMILESCn1cnc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21
InChIInChI=1S/C13H10F3N5O/c1-21-6-17-10-9(21)11(22)20-12(19-10)18-8-4-2-3-7(5-8)13(14,15)16/h2-6H,1H3,(H2,18,19,20,22)
InChIKeyMKCPHUNPOVDEEW-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.42
Rot. Bonds2

About 7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one

7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one (PubChem CID 135540601) has the molecular formula C13H10F3N5O and a molecular weight of 309.25 g/mol. Its IUPAC name is 7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one.

Molecular Properties

Compound Name7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one
PubChem CID135540601
Molecular FormulaC13H10F3N5O
Molecular Weight309.25 g/mol
Exact Mass309.08
IUPAC Name7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one
SMILESCn1cnc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21
InChIInChI=1S/C13H10F3N5O/c1-21-6-17-10-9(21)11(22)20-12(19-10)18-8-4-2-3-7(5-8)13(14,15)16/h2-6H,1H3,(H2,18,19,20,22)
InChIKeyMKCPHUNPOVDEEW-UHFFFAOYSA-N
XLogP2.42
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741458
6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136778620
(5S)-N-(4-acetamidophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876629
(5R)-4,7-dioxo-N-phenyl-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876604
1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione
CID 24562265
1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazol-4-amine
CID 159276710
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine
CID 145413187
(5R)-N-(4-acetylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876630
2-methyl-6-N-(3-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112877048
(5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876634
2-N,4-N-bis[3-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 11696916

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one?
The IUPAC name of 7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one (CID 135540601) is 7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one.
What is the SMILES notation for 7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one?
The canonical SMILES for 7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one is Cn1cnc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21.
What is the InChIKey of 7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one?
The InChIKey is MKCPHUNPOVDEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O/c1-21-6-17-10-9(21)11(22)20-12(19-10)18-8-4-2-3-7(5-8)13(14,15)16/h2-6H,1H3,(H2,18,19,20,22).
What are the key properties of 7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one?
7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one has a molecular weight of 309.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one is sourced from PubChem (CID 135540601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).