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

C8H10N4O — CID 122543800

IUPAC1-propan-2-yl-7H-purin-2-one
SMILESCC(C)n1cc2[nH]cnc2nc1=O
InChIInChI=1S/C8H10N4O/c1-5(2)12-3-6-7(10-4-9-6)11-8(12)13/h3-5H,1-2H3,(H,9,10,11,13)
InChIKeyISTADZDMICVIGX-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.70
Rot. Bonds1

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

1-propan-2-yl-7H-purin-2-one (PubChem CID 122543800) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-propan-2-yl-7H-purin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-7H-purin-2-one
PubChem CID122543800
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name1-propan-2-yl-7H-purin-2-one
SMILESCC(C)n1cc2[nH]cnc2nc1=O
InChIInChI=1S/C8H10N4O/c1-5(2)12-3-6-7(10-4-9-6)11-8(12)13/h3-5H,1-2H3,(H,9,10,11,13)
InChIKeyISTADZDMICVIGX-UHFFFAOYSA-N
XLogP0.70
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-7H-purin-2-one?
The IUPAC name of 1-propan-2-yl-7H-purin-2-one (CID 122543800) is 1-propan-2-yl-7H-purin-2-one.
What is the SMILES notation for 1-propan-2-yl-7H-purin-2-one?
The canonical SMILES for 1-propan-2-yl-7H-purin-2-one is CC(C)n1cc2[nH]cnc2nc1=O.
What is the InChIKey of 1-propan-2-yl-7H-purin-2-one?
The InChIKey is ISTADZDMICVIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-5(2)12-3-6-7(10-4-9-6)11-8(12)13/h3-5H,1-2H3,(H,9,10,11,13).
What are the key properties of 1-propan-2-yl-7H-purin-2-one?
1-propan-2-yl-7H-purin-2-one has a molecular weight of 178.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-7H-purin-2-one is sourced from PubChem (CID 122543800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).