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

C13H20N2O3 — CID 43327681

IUPAC3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
SMILESCc1nc(=O)n(C(C)(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C13H20N2O3/c1-8-10(6-7-11(16)17)9(2)15(12(18)14-8)13(3,4)5/h6-7H2,1-5H3,(H,16,17)
InChIKeyJKHIVLOUYCDLAN-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.63
Rot. Bonds3

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

3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid (PubChem CID 43327681) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
PubChem CID43327681
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
SMILESCc1nc(=O)n(C(C)(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C13H20N2O3/c1-8-10(6-7-11(16)17)9(2)15(12(18)14-8)13(3,4)5/h6-7H2,1-5H3,(H,16,17)
InChIKeyJKHIVLOUYCDLAN-UHFFFAOYSA-N
XLogP1.63
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid (CID 43327681) is 3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid is Cc1nc(=O)n(C(C)(C)C)c(C)c1CCC(=O)O.
What is the InChIKey of 3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The InChIKey is JKHIVLOUYCDLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-10(6-7-11(16)17)9(2)15(12(18)14-8)13(3,4)5/h6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 43327681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).