2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C17H17BrN2O — CID 107384711

IUPAC2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESCc1cc(-c2ncc3c(n2)CCCCC3=O)cc(C)c1Br
InChIInChI=1S/C17H17BrN2O/c1-10-7-12(8-11(2)16(10)18)17-19-9-13-14(20-17)5-3-4-6-15(13)21/h7-9H,3-6H2,1-2H3
InChIKeyJISFHEKSMPELHI-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.43
Rot. Bonds1

About 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 107384711) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID107384711
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESCc1cc(-c2ncc3c(n2)CCCCC3=O)cc(C)c1Br
InChIInChI=1S/C17H17BrN2O/c1-10-7-12(8-11(2)16(10)18)17-19-9-13-14(20-17)5-3-4-6-15(13)21/h7-9H,3-6H2,1-2H3
InChIKeyJISFHEKSMPELHI-UHFFFAOYSA-N
XLogP4.43
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one 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 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 107384711) is 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is Cc1cc(-c2ncc3c(n2)CCCCC3=O)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is JISFHEKSMPELHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-10-7-12(8-11(2)16(10)18)17-19-9-13-14(20-17)5-3-4-6-15(13)21/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 345.24 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 107384711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).