9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one

C9H13N5O — CID 142123684

IUPAC9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one
SMILESC=CCNc1nc2c(c(=O)[nH]1)NCN2C
InChIInChI=1S/C9H13N5O/c1-3-4-10-9-12-7-6(8(15)13-9)11-5-14(7)2/h3,11H,1,4-5H2,2H3,(H2,10,12,13,15)
InChIKeyGTOFQGPYSVPJSF-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.19
Rot. Bonds3

About 9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one

9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one (PubChem CID 142123684) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one
PubChem CID142123684
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one
SMILESC=CCNc1nc2c(c(=O)[nH]1)NCN2C
InChIInChI=1S/C9H13N5O/c1-3-4-10-9-12-7-6(8(15)13-9)11-5-14(7)2/h3,11H,1,4-5H2,2H3,(H2,10,12,13,15)
InChIKeyGTOFQGPYSVPJSF-UHFFFAOYSA-N
XLogP0.19
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one (CID 142123684) is 9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one is C=CCNc1nc2c(c(=O)[nH]1)NCN2C.
What is the InChIKey of 9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one?
The InChIKey is GTOFQGPYSVPJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-3-4-10-9-12-7-6(8(15)13-9)11-5-14(7)2/h3,11H,1,4-5H2,2H3,(H2,10,12,13,15).
What are the key properties of 9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one?
9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one has a molecular weight of 207.24 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 142123684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).