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

C11H16N2O3 — CID 65248189

IUPAC2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid
SMILESCc1cc(=O)n(CCC(C)(C)C(=O)O)cn1
InChIInChI=1S/C11H16N2O3/c1-8-6-9(14)13(7-12-8)5-4-11(2,3)10(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyVSJJTTUADKIQRL-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.05
Rot. Bonds4

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

2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid (PubChem CID 65248189) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid
PubChem CID65248189
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid
SMILESCc1cc(=O)n(CCC(C)(C)C(=O)O)cn1
InChIInChI=1S/C11H16N2O3/c1-8-6-9(14)13(7-12-8)5-4-11(2,3)10(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyVSJJTTUADKIQRL-UHFFFAOYSA-N
XLogP1.05
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid (CID 65248189) is 2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid is Cc1cc(=O)n(CCC(C)(C)C(=O)O)cn1.
What is the InChIKey of 2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid?
The InChIKey is VSJJTTUADKIQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-6-9(14)13(7-12-8)5-4-11(2,3)10(15)16/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid?
2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methyl-6-oxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 65248189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).