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

C13H20N2O3 — CID 43327692

IUPAC2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCC(C)C)c(C)c1CC(=O)O
InChIInChI=1S/C13H20N2O3/c1-8(2)5-6-15-10(4)11(7-12(16)17)9(3)14-13(15)18/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyQWQMNIVMYXPOBZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.53
Rot. Bonds5

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

2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 43327692) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid
PubChem CID43327692
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCC(C)C)c(C)c1CC(=O)O
InChIInChI=1S/C13H20N2O3/c1-8(2)5-6-15-10(4)11(7-12(16)17)9(3)14-13(15)18/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyQWQMNIVMYXPOBZ-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid (CID 43327692) is 2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid is Cc1nc(=O)n(CCC(C)C)c(C)c1CC(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is QWQMNIVMYXPOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8(2)5-6-15-10(4)11(7-12(16)17)9(3)14-13(15)18/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid?
2-[4,6-dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 252.31 g/mol, XLogP of 1.53, 5 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-methylbutyl)-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 43327692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).