2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one

C13H14N6O2 — CID 15742003

IUPAC2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one
SMILESCOc1ccc(Cn2c(N)nc(=O)c3[nH]c(N)nc32)cc1
InChIInChI=1S/C13H14N6O2/c1-21-8-4-2-7(3-5-8)6-19-10-9(16-12(14)17-10)11(20)18-13(19)15/h2-5H,6H2,1H3,(H3,14,16,17)(H2,15,18,20)
InChIKeyKIIVOUXHJWNAFF-UHFFFAOYSA-N
MW286.30 g/mol
LogP0.34
Rot. Bonds3

About 2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one

2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one (PubChem CID 15742003) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one.

Molecular Properties

Compound Name2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one
PubChem CID15742003
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one
SMILESCOc1ccc(Cn2c(N)nc(=O)c3[nH]c(N)nc32)cc1
InChIInChI=1S/C13H14N6O2/c1-21-8-4-2-7(3-5-8)6-19-10-9(16-12(14)17-10)11(20)18-13(19)15/h2-5H,6H2,1H3,(H3,14,16,17)(H2,15,18,20)
InChIKeyKIIVOUXHJWNAFF-UHFFFAOYSA-N
XLogP0.34
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Xanthine amine congener
CID 5697
2-(2-Propoxyphenyl)-6-purinone
CID 135529458
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(4-Methoxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 10085373
1,3-Dipropyl-8-(4-hydroxyphenyl)xanthine
CID 135433923
Xanthine, 8-[4-(ethoxycarbonyl)methoxyphenyl]-1,3-dipropyl-
CID 634414
8-(3,4-dimethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 936858
N-(2-Dimethylamino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-N-methyl-acetamide
CID 44298496
8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336827

Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one?
The IUPAC name of 2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one (CID 15742003) is 2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one.
What is the SMILES notation for 2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one?
The canonical SMILES for 2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one is COc1ccc(Cn2c(N)nc(=O)c3[nH]c(N)nc32)cc1.
What is the InChIKey of 2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one?
The InChIKey is KIIVOUXHJWNAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-21-8-4-2-7(3-5-8)6-19-10-9(16-12(14)17-10)11(20)18-13(19)15/h2-5H,6H2,1H3,(H3,14,16,17)(H2,15,18,20).
What are the key properties of 2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one?
2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one has a molecular weight of 286.30 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-3-[(4-methoxyphenyl)methyl]-7H-purin-6-one is sourced from PubChem (CID 15742003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).