5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid

C13H20N2O3 — CID 65255004

IUPAC5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid
SMILESCc1cc(C)n(CCCC(C)(C)C(=O)O)c(=O)n1
InChIInChI=1S/C13H20N2O3/c1-9-8-10(2)15(12(18)14-9)7-5-6-13(3,4)11(16)17/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyDEJBRWCRPCMFJW-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.75
Rot. Bonds5

About 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid

5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid (PubChem CID 65255004) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid
PubChem CID65255004
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid
SMILESCc1cc(C)n(CCCC(C)(C)C(=O)O)c(=O)n1
InChIInChI=1S/C13H20N2O3/c1-9-8-10(2)15(12(18)14-9)7-5-6-13(3,4)11(16)17/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyDEJBRWCRPCMFJW-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid (CID 65255004) is 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid is Cc1cc(C)n(CCCC(C)(C)C(=O)O)c(=O)n1.
What is the InChIKey of 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid?
The InChIKey is DEJBRWCRPCMFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-8-10(2)15(12(18)14-9)7-5-6-13(3,4)11(16)17/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid?
5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 65255004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).