5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid

C18H18N2O3 — CID 82170447

IUPAC5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid
SMILESO=C(c1ccccc1)c1cnc(C2CCCCC2)nc1C(=O)O
InChIInChI=1S/C18H18N2O3/c21-16(12-7-3-1-4-8-12)14-11-19-17(20-15(14)18(22)23)13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H,22,23)
InChIKeyAIZBNQACSWJBOU-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.45
Rot. Bonds4

About 5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid

5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid (PubChem CID 82170447) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid
PubChem CID82170447
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid
SMILESO=C(c1ccccc1)c1cnc(C2CCCCC2)nc1C(=O)O
InChIInChI=1S/C18H18N2O3/c21-16(12-7-3-1-4-8-12)14-11-19-17(20-15(14)18(22)23)13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H,22,23)
InChIKeyAIZBNQACSWJBOU-UHFFFAOYSA-N
XLogP3.45
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid (CID 82170447) is 5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid is O=C(c1ccccc1)c1cnc(C2CCCCC2)nc1C(=O)O.
What is the InChIKey of 5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid?
The InChIKey is AIZBNQACSWJBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-16(12-7-3-1-4-8-12)14-11-19-17(20-15(14)18(22)23)13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H,22,23).
What are the key properties of 5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid?
5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).