2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one

C19H17N5O — CID 135708870

IUPAC2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one
SMILESNc1cccc(-c2nc3ncn(CCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H17N5O/c20-15-8-4-7-14(11-15)17-22-18-16(19(25)23-17)24(12-21-18)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10,20H2,(H,22,23,25)
InChIKeyYPZJXABFWGUCPJ-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.61
Rot. Bonds4

About 2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one

2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one (PubChem CID 135708870) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one
PubChem CID135708870
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one
SMILESNc1cccc(-c2nc3ncn(CCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H17N5O/c20-15-8-4-7-14(11-15)17-22-18-16(19(25)23-17)24(12-21-18)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10,20H2,(H,22,23,25)
InChIKeyYPZJXABFWGUCPJ-UHFFFAOYSA-N
XLogP2.61
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one?
The IUPAC name of 2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one (CID 135708870) is 2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one.
What is the SMILES notation for 2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one?
The canonical SMILES for 2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one is Nc1cccc(-c2nc3ncn(CCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one?
The InChIKey is YPZJXABFWGUCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c20-15-8-4-7-14(11-15)17-22-18-16(19(25)23-17)24(12-21-18)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10,20H2,(H,22,23,25).
What are the key properties of 2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one?
2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one has a molecular weight of 331.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one is sourced from PubChem (CID 135708870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).