2-(1-aminobutyl)-1H-pyrimidin-6-one

C8H13N3O — CID 63362736

IUPAC2-(1-aminobutyl)-1H-pyrimidin-6-one
SMILESCCCC(N)c1nccc(=O)[nH]1
InChIInChI=1S/C8H13N3O/c1-2-3-6(9)8-10-5-4-7(12)11-8/h4-6H,2-3,9H2,1H3,(H,10,11,12)
InChIKeyKPVNKXYMCNTWPK-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.57
Rot. Bonds3

About 2-(1-aminobutyl)-1H-pyrimidin-6-one

2-(1-aminobutyl)-1H-pyrimidin-6-one (PubChem CID 63362736) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(1-aminobutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-aminobutyl)-1H-pyrimidin-6-one
PubChem CID63362736
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-(1-aminobutyl)-1H-pyrimidin-6-one
SMILESCCCC(N)c1nccc(=O)[nH]1
InChIInChI=1S/C8H13N3O/c1-2-3-6(9)8-10-5-4-7(12)11-8/h4-6H,2-3,9H2,1H3,(H,10,11,12)
InChIKeyKPVNKXYMCNTWPK-UHFFFAOYSA-N
XLogP0.57
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-aminobutyl)-1H-pyrimidin-6-one (CID 63362736) is 2-(1-aminobutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-aminobutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-aminobutyl)-1H-pyrimidin-6-one is CCCC(N)c1nccc(=O)[nH]1.
What is the InChIKey of 2-(1-aminobutyl)-1H-pyrimidin-6-one?
The InChIKey is KPVNKXYMCNTWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-3-6(9)8-10-5-4-7(12)11-8/h4-6H,2-3,9H2,1H3,(H,10,11,12).
What are the key properties of 2-(1-aminobutyl)-1H-pyrimidin-6-one?
2-(1-aminobutyl)-1H-pyrimidin-6-one has a molecular weight of 167.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 63362736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).