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

C13H20N2O3 — CID 43327690

IUPAC3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
SMILESCCCCn1c(C)c(CCC(=O)O)c(C)nc1=O
InChIInChI=1S/C13H20N2O3/c1-4-5-8-15-10(3)11(6-7-12(16)17)9(2)14-13(15)18/h4-8H2,1-3H3,(H,16,17)
InChIKeyFTOURCSBDNYDNT-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.68
Rot. Bonds6

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

3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid (PubChem CID 43327690) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
PubChem CID43327690
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
SMILESCCCCn1c(C)c(CCC(=O)O)c(C)nc1=O
InChIInChI=1S/C13H20N2O3/c1-4-5-8-15-10(3)11(6-7-12(16)17)9(2)14-13(15)18/h4-8H2,1-3H3,(H,16,17)
InChIKeyFTOURCSBDNYDNT-UHFFFAOYSA-N
XLogP1.68
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid (CID 43327690) is 3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid is CCCCn1c(C)c(CCC(=O)O)c(C)nc1=O.
What is the InChIKey of 3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The InChIKey is FTOURCSBDNYDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-5-8-15-10(3)11(6-7-12(16)17)9(2)14-13(15)18/h4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 43327690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).