2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one

C14H15N5O — CID 135958418

IUPAC2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one
SMILESCc1cc(C)c(-n2cnc3c(=O)[nH]c(N)nc32)cc1C
InChIInChI=1S/C14H15N5O/c1-7-4-9(3)10(5-8(7)2)19-6-16-11-12(19)17-14(15)18-13(11)20/h4-6H,1-3H3,(H3,15,17,18,20)
InChIKeyUHOVOUDSWBTRPU-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.62
Rot. Bonds1

About 2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one

2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one (PubChem CID 135958418) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one
PubChem CID135958418
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one
SMILESCc1cc(C)c(-n2cnc3c(=O)[nH]c(N)nc32)cc1C
InChIInChI=1S/C14H15N5O/c1-7-4-9(3)10(5-8(7)2)19-6-16-11-12(19)17-14(15)18-13(11)20/h4-6H,1-3H3,(H3,15,17,18,20)
InChIKeyUHOVOUDSWBTRPU-UHFFFAOYSA-N
XLogP1.62
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-9-(3-methylphenyl)-1H-purin-6-one
CID 135416977
2-amino-9-(2-bromophenyl)-1H-purin-6-one
CID 135491134
2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
CID 135491182
2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
CID 135539668
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one
CID 174920146
N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide
CID 135482506
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride
CID 136934356
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one (CID 135958418) is 2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one is Cc1cc(C)c(-n2cnc3c(=O)[nH]c(N)nc32)cc1C.
What is the InChIKey of 2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one?
The InChIKey is UHOVOUDSWBTRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-7-4-9(3)10(5-8(7)2)19-6-16-11-12(19)17-14(15)18-13(11)20/h4-6H,1-3H3,(H3,15,17,18,20).
What are the key properties of 2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one?
2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one has a molecular weight of 269.31 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one is sourced from PubChem (CID 135958418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).