2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid

C12H16N2O2 — CID 62756246

IUPAC2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid
SMILESCC1CCCC(c2ncc(C(=O)O)cn2)C1
InChIInChI=1S/C12H16N2O2/c1-8-3-2-4-9(5-8)11-13-6-10(7-14-11)12(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyXJZDWIZNKBYRBN-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.47
Rot. Bonds2

About 2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid

2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid (PubChem CID 62756246) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid
PubChem CID62756246
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid
SMILESCC1CCCC(c2ncc(C(=O)O)cn2)C1
InChIInChI=1S/C12H16N2O2/c1-8-3-2-4-9(5-8)11-13-6-10(7-14-11)12(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyXJZDWIZNKBYRBN-UHFFFAOYSA-N
XLogP2.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid (CID 62756246) is 2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid is CC1CCCC(c2ncc(C(=O)O)cn2)C1.
What is the InChIKey of 2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid?
The InChIKey is XJZDWIZNKBYRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-3-2-4-9(5-8)11-13-6-10(7-14-11)12(15)16/h6-9H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid?
2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62756246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).