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

C12H18N2O3 — CID 6611232

IUPAC6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid
SMILESCc1cc(C)n(CCCCCC(=O)O)c(=O)n1
InChIInChI=1S/C12H18N2O3/c1-9-8-10(2)14(12(17)13-9)7-5-3-4-6-11(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyZODXSHUBHBBWHV-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.51
Rot. Bonds6

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

6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid (PubChem CID 6611232) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid
PubChem CID6611232
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid
SMILESCc1cc(C)n(CCCCCC(=O)O)c(=O)n1
InChIInChI=1S/C12H18N2O3/c1-9-8-10(2)14(12(17)13-9)7-5-3-4-6-11(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyZODXSHUBHBBWHV-UHFFFAOYSA-N
XLogP1.51
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid?
The IUPAC name of 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid (CID 6611232) is 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid is Cc1cc(C)n(CCCCCC(=O)O)c(=O)n1.
What is the InChIKey of 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid?
The InChIKey is ZODXSHUBHBBWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-8-10(2)14(12(17)13-9)7-5-3-4-6-11(15)16/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid?
6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoic acid is sourced from PubChem (CID 6611232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).