3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid

C13H20N2O3 — CID 43327720

IUPAC3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
SMILESCCC(C)n1c(C)c(CCC(=O)O)c(C)nc1=O
InChIInChI=1S/C13H20N2O3/c1-5-8(2)15-10(4)11(6-7-12(16)17)9(3)14-13(15)18/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeySNXAUYIBQRJDII-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.85
Rot. Bonds5

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

3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid (PubChem CID 43327720) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
PubChem CID43327720
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
SMILESCCC(C)n1c(C)c(CCC(=O)O)c(C)nc1=O
InChIInChI=1S/C13H20N2O3/c1-5-8(2)15-10(4)11(6-7-12(16)17)9(3)14-13(15)18/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeySNXAUYIBQRJDII-UHFFFAOYSA-N
XLogP1.85
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid (CID 43327720) is 3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid is CCC(C)n1c(C)c(CCC(=O)O)c(C)nc1=O.
What is the InChIKey of 3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The InChIKey is SNXAUYIBQRJDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-8(2)15-10(4)11(6-7-12(16)17)9(3)14-13(15)18/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 43327720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).