4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid

C15H24N2O3 — CID 169492385

IUPAC4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid
SMILESCC(C)CCCCc1nc(CCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C15H24N2O3/c1-11(2)6-3-4-8-13-16-12(10-14(18)17-13)7-5-9-15(19)20/h10-11H,3-9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyVBRRCMRJQMTCRZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.55
Rot. Bonds9

About 4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid

4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid (PubChem CID 169492385) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid
PubChem CID169492385
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid
SMILESCC(C)CCCCc1nc(CCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C15H24N2O3/c1-11(2)6-3-4-8-13-16-12(10-14(18)17-13)7-5-9-15(19)20/h10-11H,3-9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyVBRRCMRJQMTCRZ-UHFFFAOYSA-N
XLogP2.55
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.55
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-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid?
The IUPAC name of 4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid (CID 169492385) is 4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid is CC(C)CCCCc1nc(CCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid?
The InChIKey is VBRRCMRJQMTCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11(2)6-3-4-8-13-16-12(10-14(18)17-13)7-5-9-15(19)20/h10-11H,3-9H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid?
4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid has a molecular weight of 280.37 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid is sourced from PubChem (CID 169492385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).