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

C13H20N2O3 — CID 43145207

IUPAC2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid
SMILESCCC(C)(C)n1c(C)c(CC(=O)O)c(C)nc1=O
InChIInChI=1S/C13H20N2O3/c1-6-13(4,5)15-9(3)10(7-11(16)17)8(2)14-12(15)18/h6-7H2,1-5H3,(H,16,17)
InChIKeyGWFFCNQZHNNKLS-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.63
Rot. Bonds4

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

2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 43145207) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid
PubChem CID43145207
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid
SMILESCCC(C)(C)n1c(C)c(CC(=O)O)c(C)nc1=O
InChIInChI=1S/C13H20N2O3/c1-6-13(4,5)15-9(3)10(7-11(16)17)8(2)14-12(15)18/h6-7H2,1-5H3,(H,16,17)
InChIKeyGWFFCNQZHNNKLS-UHFFFAOYSA-N
XLogP1.63
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid (CID 43145207) is 2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid is CCC(C)(C)n1c(C)c(CC(=O)O)c(C)nc1=O.
What is the InChIKey of 2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is GWFFCNQZHNNKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-6-13(4,5)15-9(3)10(7-11(16)17)8(2)14-12(15)18/h6-7H2,1-5H3,(H,16,17).
What are the key properties of 2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid?
2-[4,6-dimethyl-1-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 252.31 g/mol, XLogP of 1.63, 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-(2-methylbutan-2-yl)-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 43145207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).