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

C12H18N2O3 — CID 114990597

IUPAC2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)n1c(C)cc(C)nc1=O
InChIInChI=1S/C12H18N2O3/c1-5-6-12(4,10(15)16)14-9(3)7-8(2)13-11(14)17/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyKVTXMTCHFOMZFM-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.46
Rot. Bonds4

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

2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid (PubChem CID 114990597) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid
PubChem CID114990597
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)n1c(C)cc(C)nc1=O
InChIInChI=1S/C12H18N2O3/c1-5-6-12(4,10(15)16)14-9(3)7-8(2)13-11(14)17/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyKVTXMTCHFOMZFM-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid?
The IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid (CID 114990597) is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid.
What is the SMILES notation for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid?
The canonical SMILES for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid is CCCC(C)(C(=O)O)n1c(C)cc(C)nc1=O.
What is the InChIKey of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid?
The InChIKey is KVTXMTCHFOMZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-5-6-12(4,10(15)16)14-9(3)7-8(2)13-11(14)17/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid?
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylpentanoic acid is sourced from PubChem (CID 114990597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).