2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one

C19H16N6O4 — CID 135884531

IUPAC2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one
SMILESCOc1ccc(Cn2cnc3nc(N)[nH]c(=O)c32)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N6O4/c1-29-15-6-5-11(7-14(15)12-3-2-4-13(8-12)25(27)28)9-24-10-21-17-16(24)18(26)23-19(20)22-17/h2-8,10H,9H2,1H3,(H3,20,22,23,26)
InChIKeyUAXIWMGAFYMYHM-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.33
Rot. Bonds5

About 2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one

2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one (PubChem CID 135884531) has the molecular formula C19H16N6O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one
PubChem CID135884531
Molecular FormulaC19H16N6O4
Molecular Weight392.38 g/mol
Exact Mass392.12
IUPAC Name2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one
SMILESCOc1ccc(Cn2cnc3nc(N)[nH]c(=O)c32)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N6O4/c1-29-15-6-5-11(7-14(15)12-3-2-4-13(8-12)25(27)28)9-24-10-21-17-16(24)18(26)23-19(20)22-17/h2-8,10H,9H2,1H3,(H3,20,22,23,26)
InChIKeyUAXIWMGAFYMYHM-UHFFFAOYSA-N
XLogP2.33
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide
CID 58020009
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 68789482
2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one
CID 135708910
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one
CID 58019968
methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
CID 68786234
tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate
CID 58019936
2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 68790620

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one (CID 135884531) is 2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one is COc1ccc(Cn2cnc3nc(N)[nH]c(=O)c32)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one?
The InChIKey is UAXIWMGAFYMYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4/c1-29-15-6-5-11(7-14(15)12-3-2-4-13(8-12)25(27)28)9-24-10-21-17-16(24)18(26)23-19(20)22-17/h2-8,10H,9H2,1H3,(H3,20,22,23,26).
What are the key properties of 2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one?
2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one has a molecular weight of 392.38 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one is sourced from PubChem (CID 135884531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).