2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid

C13H20N2O3 — CID 114217462

IUPAC2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid
SMILESCc1ccn(CCCCC(C)(C)C(=O)O)c(=O)n1
InChIInChI=1S/C13H20N2O3/c1-10-6-9-15(12(18)14-10)8-5-4-7-13(2,3)11(16)17/h6,9H,4-5,7-8H2,1-3H3,(H,16,17)
InChIKeyZEOFBCVSBFLXCA-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.83
Rot. Bonds6

About 2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid

2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid (PubChem CID 114217462) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid
PubChem CID114217462
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid
SMILESCc1ccn(CCCCC(C)(C)C(=O)O)c(=O)n1
InChIInChI=1S/C13H20N2O3/c1-10-6-9-15(12(18)14-10)8-5-4-7-13(2,3)11(16)17/h6,9H,4-5,7-8H2,1-3H3,(H,16,17)
InChIKeyZEOFBCVSBFLXCA-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4,6-Dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid
CID 106714133
2,2-Dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid
CID 106714134

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid?
The IUPAC name of 2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid (CID 114217462) is 2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid is Cc1ccn(CCCCC(C)(C)C(=O)O)c(=O)n1.
What is the InChIKey of 2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid?
The InChIKey is ZEOFBCVSBFLXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10-6-9-15(12(18)14-10)8-5-4-7-13(2,3)11(16)17/h6,9H,4-5,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid?
2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid is sourced from PubChem (CID 114217462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).