4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine

C13H16N2 — CID 156710805

IUPAC4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine
SMILESCCc1ncnc2c1=CC=CC(C)(C)C=2
InChIInChI=1S/C13H16N2/c1-4-11-10-6-5-7-13(2,3)8-12(10)15-9-14-11/h5-9H,4H2,1-3H3
InChIKeyWNCILJLDYQLTCS-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.20
Rot. Bonds1

About 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine

4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine (PubChem CID 156710805) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine
PubChem CID156710805
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine
SMILESCCc1ncnc2c1=CC=CC(C)(C)C=2
InChIInChI=1S/C13H16N2/c1-4-11-10-6-5-7-13(2,3)8-12(10)15-9-14-11/h5-9H,4H2,1-3H3
InChIKeyWNCILJLDYQLTCS-UHFFFAOYSA-N
XLogP1.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine 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 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine?
The IUPAC name of 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine (CID 156710805) is 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine.
What is the SMILES notation for 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine?
The canonical SMILES for 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine is CCc1ncnc2c1=CC=CC(C)(C)C=2.
What is the InChIKey of 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine?
The InChIKey is WNCILJLDYQLTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-4-11-10-6-5-7-13(2,3)8-12(10)15-9-14-11/h5-9H,4H2,1-3H3.
What are the key properties of 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine?
4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine has a molecular weight of 200.28 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8,8-dimethylcyclohepta[d]pyrimidine is sourced from PubChem (CID 156710805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).