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

C13H18N2O4 — CID 2761137

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(OC)nc(C2CCCCC2C(=O)O)n1
InChIInChI=1S/C13H18N2O4/c1-18-10-7-11(19-2)15-12(14-10)8-5-3-4-6-9(8)13(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyITLOSRQFUNFUGL-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.85
Rot. Bonds4

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

2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 2761137) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid
PubChem CID2761137
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(OC)nc(C2CCCCC2C(=O)O)n1
InChIInChI=1S/C13H18N2O4/c1-18-10-7-11(19-2)15-12(14-10)8-5-3-4-6-9(8)13(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyITLOSRQFUNFUGL-UHFFFAOYSA-N
XLogP1.85
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid (CID 2761137) is 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid is COc1cc(OC)nc(C2CCCCC2C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is ITLOSRQFUNFUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-10-7-11(19-2)15-12(14-10)8-5-3-4-6-9(8)13(16)17/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid?
2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2761137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).