4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid

C14H22N2O3 — CID 169492386

IUPAC4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid
SMILESCCCCCCc1nc(CCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C14H22N2O3/c1-2-3-4-5-8-12-15-11(10-13(17)16-12)7-6-9-14(18)19/h10H,2-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyLKVUYIVBFVLWLC-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.30
Rot. Bonds9

About 4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid

4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid (PubChem CID 169492386) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid
PubChem CID169492386
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid
SMILESCCCCCCc1nc(CCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C14H22N2O3/c1-2-3-4-5-8-12-15-11(10-13(17)16-12)7-6-9-14(18)19/h10H,2-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyLKVUYIVBFVLWLC-UHFFFAOYSA-N
XLogP2.30
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid?
The IUPAC name of 4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid (CID 169492386) is 4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid.
What is the SMILES notation for 4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid?
The canonical SMILES for 4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid is CCCCCCc1nc(CCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid?
The InChIKey is LKVUYIVBFVLWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-2-3-4-5-8-12-15-11(10-13(17)16-12)7-6-9-14(18)19/h10H,2-9H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid?
4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hexyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid is sourced from PubChem (CID 169492386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).