2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride

C14H13ClF3N5O2 — CID 136934341

IUPAC2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride
SMILESCOc1ccc(Cn2cnc3c(=O)[nH]c(N)nc32)cc1C(F)(F)F.Cl
InChIInChI=1S/C14H12F3N5O2.ClH/c1-24-9-3-2-7(4-8(9)14(15,16)17)5-22-6-19-10-11(22)20-13(18)21-12(10)23;/h2-4,6H,5H2,1H3,(H3,18,20,21,23);1H
InChIKeyKDOGANUEZQKQLE-UHFFFAOYSA-N
MW375.74 g/mol
LogP2.20
Rot. Bonds3

About 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride

2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride (PubChem CID 136934341) has the molecular formula C14H13ClF3N5O2 and a molecular weight of 375.74 g/mol. Its IUPAC name is 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride.

Molecular Properties

Compound Name2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride
PubChem CID136934341
Molecular FormulaC14H13ClF3N5O2
Molecular Weight375.74 g/mol
Exact Mass375.07
IUPAC Name2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride
SMILESCOc1ccc(Cn2cnc3c(=O)[nH]c(N)nc32)cc1C(F)(F)F.Cl
InChIInChI=1S/C14H12F3N5O2.ClH/c1-24-9-3-2-7(4-8(9)14(15,16)17)5-22-6-19-10-11(22)20-13(18)21-12(10)23;/h2-4,6H,5H2,1H3,(H3,18,20,21,23);1H
InChIKeyKDOGANUEZQKQLE-UHFFFAOYSA-N
XLogP2.20
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride with MolForge

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Related Compounds

2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride
CID 136934356
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
[2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid
CID 135528772
2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
CID 135491182
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
CID 137014446
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate
CID 135778775
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one
CID 168886419
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid
CID 167651504
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
[1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,2,2-trifluoroethyl]phosphonic acid
CID 135517411
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride?
The IUPAC name of 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride (CID 136934341) is 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride.
What is the SMILES notation for 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride?
The canonical SMILES for 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride is COc1ccc(Cn2cnc3c(=O)[nH]c(N)nc32)cc1C(F)(F)F.Cl.
What is the InChIKey of 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride?
The InChIKey is KDOGANUEZQKQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2.ClH/c1-24-9-3-2-7(4-8(9)14(15,16)17)5-22-6-19-10-11(22)20-13(18)21-12(10)23;/h2-4,6H,5H2,1H3,(H3,18,20,21,23);1H.
What are the key properties of 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride?
2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride has a molecular weight of 375.74 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride is sourced from PubChem (CID 136934341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).