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

C12H18N2O3 — CID 106714134

IUPAC2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid
SMILESCC(C)(CCCCn1cccnc1=O)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-12(2,10(15)16)6-3-4-8-14-9-5-7-13-11(14)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,16)
InChIKeyNSDMPVFHNJKNFE-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.52
Rot. Bonds6

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

2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid (PubChem CID 106714134) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid
PubChem CID106714134
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid
SMILESCC(C)(CCCCn1cccnc1=O)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-12(2,10(15)16)6-3-4-8-14-9-5-7-13-11(14)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,16)
InChIKeyNSDMPVFHNJKNFE-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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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Related Compounds

6-(5-Methyl-2-oxopyrimidin-1-yl)hexanoic acid
CID 64298388
6-(2-Oxopyrimidin-1-yl)hexanoic acid
CID 64298825
2,2-Dimethyl-4-(2-oxopyrimidin-1-yl)butanoic acid
CID 65248077
2,2-Dimethyl-5-(2-oxopyrimidin-1-yl)pentanoic acid
CID 65255053
4-[(2-Oxopyrimidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 84018060
2,2-Dimethyl-6-(5-methyl-2-oxopyrimidin-1-yl)hexanoic acid
CID 106714185
2,2-Dimethyl-6-(4-methyl-2-oxopyrimidin-1-yl)hexanoic acid
CID 114217462
2,5-Dimethyl-2-(2-oxopyrimidin-1-yl)hexanoic acid
CID 114990602

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid?
The IUPAC name of 2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid (CID 106714134) is 2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid is CC(C)(CCCCn1cccnc1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid?
The InChIKey is NSDMPVFHNJKNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,10(15)16)6-3-4-8-14-9-5-7-13-11(14)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid?
2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-oxopyrimidin-1-yl)hexanoic acid is sourced from PubChem (CID 106714134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).