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

C12H18N2O3 — CID 65248075

IUPAC4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid
SMILESCc1cc(C)n(CCC(C)(C)C(=O)O)c(=O)n1
InChIInChI=1S/C12H18N2O3/c1-8-7-9(2)14(11(17)13-8)6-5-12(3,4)10(15)16/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeySMXBGPKDWKHKQE-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.36
Rot. Bonds4

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

4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid (PubChem CID 65248075) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid
PubChem CID65248075
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid
SMILESCc1cc(C)n(CCC(C)(C)C(=O)O)c(=O)n1
InChIInChI=1S/C12H18N2O3/c1-8-7-9(2)14(11(17)13-8)6-5-12(3,4)10(15)16/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeySMXBGPKDWKHKQE-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid (CID 65248075) is 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid is Cc1cc(C)n(CCC(C)(C)C(=O)O)c(=O)n1.
What is the InChIKey of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid?
The InChIKey is SMXBGPKDWKHKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-7-9(2)14(11(17)13-8)6-5-12(3,4)10(15)16/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid?
4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65248075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).