4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid

C13H18N2O2 — CID 116894308

IUPAC4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid
SMILESCc1cc(C)nc(C2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C13H18N2O2/c1-8-7-9(2)15-12(14-8)10-3-5-11(6-4-10)13(16)17/h7,10-11H,3-6H2,1-2H3,(H,16,17)
InChIKeyCIHJTLCGJRUBSQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.45
Rot. Bonds2

About 4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid

4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 116894308) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid
PubChem CID116894308
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid
SMILESCc1cc(C)nc(C2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C13H18N2O2/c1-8-7-9(2)15-12(14-8)10-3-5-11(6-4-10)13(16)17/h7,10-11H,3-6H2,1-2H3,(H,16,17)
InChIKeyCIHJTLCGJRUBSQ-UHFFFAOYSA-N
XLogP2.45
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid (CID 116894308) is 4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid is Cc1cc(C)nc(C2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is CIHJTLCGJRUBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8-7-9(2)15-12(14-8)10-3-5-11(6-4-10)13(16)17/h7,10-11H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid?
4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116894308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).