8-methyl-1-propan-2-yl-7H-purin-2-one

C9H12N4O — CID 122543804

IUPAC8-methyl-1-propan-2-yl-7H-purin-2-one
SMILESCc1nc2nc(=O)n(C(C)C)cc2[nH]1
InChIInChI=1S/C9H12N4O/c1-5(2)13-4-7-8(12-9(13)14)11-6(3)10-7/h4-5H,1-3H3,(H,10,11,12,14)
InChIKeyJYXUCSVPIDOGCH-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.01
Rot. Bonds1

About 8-methyl-1-propan-2-yl-7H-purin-2-one

8-methyl-1-propan-2-yl-7H-purin-2-one (PubChem CID 122543804) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 8-methyl-1-propan-2-yl-7H-purin-2-one.

Molecular Properties

Compound Name8-methyl-1-propan-2-yl-7H-purin-2-one
PubChem CID122543804
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name8-methyl-1-propan-2-yl-7H-purin-2-one
SMILESCc1nc2nc(=O)n(C(C)C)cc2[nH]1
InChIInChI=1S/C9H12N4O/c1-5(2)13-4-7-8(12-9(13)14)11-6(3)10-7/h4-5H,1-3H3,(H,10,11,12,14)
InChIKeyJYXUCSVPIDOGCH-UHFFFAOYSA-N
XLogP1.01
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-propan-2-yl-7H-purin-2-one?
The IUPAC name of 8-methyl-1-propan-2-yl-7H-purin-2-one (CID 122543804) is 8-methyl-1-propan-2-yl-7H-purin-2-one.
What is the SMILES notation for 8-methyl-1-propan-2-yl-7H-purin-2-one?
The canonical SMILES for 8-methyl-1-propan-2-yl-7H-purin-2-one is Cc1nc2nc(=O)n(C(C)C)cc2[nH]1.
What is the InChIKey of 8-methyl-1-propan-2-yl-7H-purin-2-one?
The InChIKey is JYXUCSVPIDOGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-5(2)13-4-7-8(12-9(13)14)11-6(3)10-7/h4-5H,1-3H3,(H,10,11,12,14).
What are the key properties of 8-methyl-1-propan-2-yl-7H-purin-2-one?
8-methyl-1-propan-2-yl-7H-purin-2-one has a molecular weight of 192.22 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-propan-2-yl-7H-purin-2-one is sourced from PubChem (CID 122543804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).