3-(4-aminobutyl)pyrimidin-4-one

C8H13N3O — CID 63769687

IUPAC3-(4-aminobutyl)pyrimidin-4-one
SMILESNCCCCn1cnccc1=O
InChIInChI=1S/C8H13N3O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h3,5,7H,1-2,4,6,9H2
InChIKeyCGVRXOLQLQOIST-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.02
Rot. Bonds4

About 3-(4-aminobutyl)pyrimidin-4-one

3-(4-aminobutyl)pyrimidin-4-one (PubChem CID 63769687) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(4-aminobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-aminobutyl)pyrimidin-4-one
PubChem CID63769687
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-(4-aminobutyl)pyrimidin-4-one
SMILESNCCCCn1cnccc1=O
InChIInChI=1S/C8H13N3O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h3,5,7H,1-2,4,6,9H2
InChIKeyCGVRXOLQLQOIST-UHFFFAOYSA-N
XLogP-0.02
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)pyrimidin-4-one?
The IUPAC name of 3-(4-aminobutyl)pyrimidin-4-one (CID 63769687) is 3-(4-aminobutyl)pyrimidin-4-one.
What is the SMILES notation for 3-(4-aminobutyl)pyrimidin-4-one?
The canonical SMILES for 3-(4-aminobutyl)pyrimidin-4-one is NCCCCn1cnccc1=O.
What is the InChIKey of 3-(4-aminobutyl)pyrimidin-4-one?
The InChIKey is CGVRXOLQLQOIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h3,5,7H,1-2,4,6,9H2.
What are the key properties of 3-(4-aminobutyl)pyrimidin-4-one?
3-(4-aminobutyl)pyrimidin-4-one has a molecular weight of 167.21 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)pyrimidin-4-one is sourced from PubChem (CID 63769687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).