2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one

C13H13N5O2 — CID 135415621

IUPAC2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCO
InChIInChI=1S/C13H13N5O2/c19-7-6-18-8-14-10-11(18)16-13(17-12(10)20)15-9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H2,15,16,17,20)
InChIKeySTQPWMSEOLADHB-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.86
Rot. Bonds4

About 2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one

2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one (PubChem CID 135415621) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one
PubChem CID135415621
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCO
InChIInChI=1S/C13H13N5O2/c19-7-6-18-8-14-10-11(18)16-13(17-12(10)20)15-9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H2,15,16,17,20)
InChIKeySTQPWMSEOLADHB-UHFFFAOYSA-N
XLogP0.86
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one?
The IUPAC name of 2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one (CID 135415621) is 2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one is O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCO.
What is the InChIKey of 2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one?
The InChIKey is STQPWMSEOLADHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c19-7-6-18-8-14-10-11(18)16-13(17-12(10)20)15-9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H2,15,16,17,20).
What are the key properties of 2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one?
2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one has a molecular weight of 271.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one is sourced from PubChem (CID 135415621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).