2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one

C19H17N5O2 — CID 135708910

IUPAC2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one
SMILESCOc1cccc(Cn2cnc3nc(-c4cccc(N)c4)[nH]c(=O)c32)c1
InChIInChI=1S/C19H17N5O2/c1-26-15-7-2-4-12(8-15)10-24-11-21-18-16(24)19(25)23-17(22-18)13-5-3-6-14(20)9-13/h2-9,11H,10,20H2,1H3,(H,22,23,25)
InChIKeyQLWVORPNMYYPKC-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.43
Rot. Bonds4

About 2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one

2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one (PubChem CID 135708910) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one
PubChem CID135708910
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one
SMILESCOc1cccc(Cn2cnc3nc(-c4cccc(N)c4)[nH]c(=O)c32)c1
InChIInChI=1S/C19H17N5O2/c1-26-15-7-2-4-12(8-15)10-24-11-21-18-16(24)19(25)23-17(22-18)13-5-3-6-14(20)9-13/h2-9,11H,10,20H2,1H3,(H,22,23,25)
InChIKeyQLWVORPNMYYPKC-UHFFFAOYSA-N
XLogP2.43
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one
CID 135708870
7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one
CID 135708913
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
CID 135404915
3-[1-[(3-methoxyphenyl)methyl]imidazol-2-yl]aniline
CID 60813843
3-[(3-methoxyphenyl)methyl]benzimidazol-5-amine
CID 18379860
2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one
CID 135884531
3-(6-methoxy-1H-benzimidazol-2-yl)aniline
CID 754001
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
5-chloro-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 66425761
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one (CID 135708910) is 2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one is COc1cccc(Cn2cnc3nc(-c4cccc(N)c4)[nH]c(=O)c32)c1.
What is the InChIKey of 2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one?
The InChIKey is QLWVORPNMYYPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-26-15-7-2-4-12(8-15)10-24-11-21-18-16(24)19(25)23-17(22-18)13-5-3-6-14(20)9-13/h2-9,11H,10,20H2,1H3,(H,22,23,25).
What are the key properties of 2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one?
2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one has a molecular weight of 347.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135708910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).