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

C16H24N2O3 — CID 107414744

IUPAC2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC2CCC(C)C2)c(C)c1C(C)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-9-5-6-13(7-9)8-18-12(4)14(10(2)15(19)20)11(3)17-16(18)21/h9-10,13H,5-8H2,1-4H3,(H,19,20)
InChIKeyWBCHVLKTTVGEFJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.48
Rot. Bonds4

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

2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 107414744) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID107414744
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC2CCC(C)C2)c(C)c1C(C)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-9-5-6-13(7-9)8-18-12(4)14(10(2)15(19)20)11(3)17-16(18)21/h9-10,13H,5-8H2,1-4H3,(H,19,20)
InChIKeyWBCHVLKTTVGEFJ-UHFFFAOYSA-N
XLogP2.48
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid (CID 107414744) is 2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CC2CCC(C)C2)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is WBCHVLKTTVGEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-9-5-6-13(7-9)8-18-12(4)14(10(2)15(19)20)11(3)17-16(18)21/h9-10,13H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 107414744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).