3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid

C15H24N2O3 — CID 63002708

IUPAC3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCCC(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C15H24N2O3/c1-10(2)6-5-9-17-12(4)13(7-8-14(18)19)11(3)16-15(17)20/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyXWABQHBQIQBNDP-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.31
Rot. Bonds7

About 3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid

3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 63002708) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID63002708
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCCC(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C15H24N2O3/c1-10(2)6-5-9-17-12(4)13(7-8-14(18)19)11(3)16-15(17)20/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyXWABQHBQIQBNDP-UHFFFAOYSA-N
XLogP2.31
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid (CID 63002708) is 3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CCCC(C)C)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is XWABQHBQIQBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-10(2)6-5-9-17-12(4)13(7-8-14(18)19)11(3)16-15(17)20/h10H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 280.37 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 63002708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).