2-(3-ethylanilino)-1,7-dihydropurin-6-one

C13H13N5O — CID 135435049

IUPAC2-(3-ethylanilino)-1,7-dihydropurin-6-one
SMILESCCc1cccc(Nc2nc3nc[nH]c3c(=O)[nH]2)c1
InChIInChI=1S/C13H13N5O/c1-2-8-4-3-5-9(6-8)16-13-17-11-10(12(19)18-13)14-7-15-11/h3-7H,2H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyRPKIAWXFDCYUPC-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.95
Rot. Bonds3

About 2-(3-ethylanilino)-1,7-dihydropurin-6-one

2-(3-ethylanilino)-1,7-dihydropurin-6-one (PubChem CID 135435049) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-(3-ethylanilino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(3-ethylanilino)-1,7-dihydropurin-6-one
PubChem CID135435049
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2-(3-ethylanilino)-1,7-dihydropurin-6-one
SMILESCCc1cccc(Nc2nc3nc[nH]c3c(=O)[nH]2)c1
InChIInChI=1S/C13H13N5O/c1-2-8-4-3-5-9(6-8)16-13-17-11-10(12(19)18-13)14-7-15-11/h3-7H,2H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyRPKIAWXFDCYUPC-UHFFFAOYSA-N
XLogP1.95
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylanilino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(3-ethylanilino)-1,7-dihydropurin-6-one (CID 135435049) is 2-(3-ethylanilino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(3-ethylanilino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(3-ethylanilino)-1,7-dihydropurin-6-one is CCc1cccc(Nc2nc3nc[nH]c3c(=O)[nH]2)c1.
What is the InChIKey of 2-(3-ethylanilino)-1,7-dihydropurin-6-one?
The InChIKey is RPKIAWXFDCYUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-2-8-4-3-5-9(6-8)16-13-17-11-10(12(19)18-13)14-7-15-11/h3-7H,2H2,1H3,(H3,14,15,16,17,18,19).
What are the key properties of 2-(3-ethylanilino)-1,7-dihydropurin-6-one?
2-(3-ethylanilino)-1,7-dihydropurin-6-one has a molecular weight of 255.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylanilino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135435049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).