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

C12H18N2O3 — CID 114990600

IUPAC2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid
SMILESCc1cc(=O)n(C(C)(CC(C)C)C(=O)O)cn1
InChIInChI=1S/C12H18N2O3/c1-8(2)6-12(4,11(16)17)14-7-13-9(3)5-10(14)15/h5,7-8H,6H2,1-4H3,(H,16,17)
InChIKeyCIAWLXVTXGQGRO-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.40
Rot. Bonds4

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

2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid (PubChem CID 114990600) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid
PubChem CID114990600
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid
SMILESCc1cc(=O)n(C(C)(CC(C)C)C(=O)O)cn1
InChIInChI=1S/C12H18N2O3/c1-8(2)6-12(4,11(16)17)14-7-13-9(3)5-10(14)15/h5,7-8H,6H2,1-4H3,(H,16,17)
InChIKeyCIAWLXVTXGQGRO-UHFFFAOYSA-N
XLogP1.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid?
The IUPAC name of 2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid (CID 114990600) is 2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid.
What is the SMILES notation for 2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid?
The canonical SMILES for 2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid is Cc1cc(=O)n(C(C)(CC(C)C)C(=O)O)cn1.
What is the InChIKey of 2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid?
The InChIKey is CIAWLXVTXGQGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(2)6-12(4,11(16)17)14-7-13-9(3)5-10(14)15/h5,7-8H,6H2,1-4H3,(H,16,17).
What are the key properties of 2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid?
2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid is sourced from PubChem (CID 114990600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).