cycloheptyl-(2-methylpyrimidin-4-yl)methanone

C13H18N2O — CID 82931984

IUPACcycloheptyl-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)C2CCCCCC2)n1
InChIInChI=1S/C13H18N2O/c1-10-14-9-8-12(15-10)13(16)11-6-4-2-3-5-7-11/h8-9,11H,2-7H2,1H3
InChIKeyUJKBSANEQJLTQC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.94
Rot. Bonds2

About cycloheptyl-(2-methylpyrimidin-4-yl)methanone

cycloheptyl-(2-methylpyrimidin-4-yl)methanone (PubChem CID 82931984) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is cycloheptyl-(2-methylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Namecycloheptyl-(2-methylpyrimidin-4-yl)methanone
PubChem CID82931984
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Namecycloheptyl-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)C2CCCCCC2)n1
InChIInChI=1S/C13H18N2O/c1-10-14-9-8-12(15-10)13(16)11-6-4-2-3-5-7-11/h8-9,11H,2-7H2,1H3
InChIKeyUJKBSANEQJLTQC-UHFFFAOYSA-N
XLogP2.94
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cycloheptyl-(2-methylpyrimidin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-(2-methylpyrimidin-4-yl)methanone?
The IUPAC name of cycloheptyl-(2-methylpyrimidin-4-yl)methanone (CID 82931984) is cycloheptyl-(2-methylpyrimidin-4-yl)methanone.
What is the SMILES notation for cycloheptyl-(2-methylpyrimidin-4-yl)methanone?
The canonical SMILES for cycloheptyl-(2-methylpyrimidin-4-yl)methanone is Cc1nccc(C(=O)C2CCCCCC2)n1.
What is the InChIKey of cycloheptyl-(2-methylpyrimidin-4-yl)methanone?
The InChIKey is UJKBSANEQJLTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-14-9-8-12(15-10)13(16)11-6-4-2-3-5-7-11/h8-9,11H,2-7H2,1H3.
What are the key properties of cycloheptyl-(2-methylpyrimidin-4-yl)methanone?
cycloheptyl-(2-methylpyrimidin-4-yl)methanone has a molecular weight of 218.30 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-(2-methylpyrimidin-4-yl)methanone is sourced from PubChem (CID 82931984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).