8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium

C20H21N2+ — CID 123656345

IUPAC8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium
SMILESCc1ccccc1-c1c2cccc(C3CCC3)c2nc[n+]1C
InChIInChI=1S/C20H21N2/c1-14-7-3-4-10-16(14)20-18-12-6-11-17(15-8-5-9-15)19(18)21-13-22(20)2/h3-4,6-7,10-13,15H,5,8-9H2,1-2H3/q+1
InChIKeyDYCZKIPJFRBGOL-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.30
Rot. Bonds2

About 8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium

8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium (PubChem CID 123656345) has the molecular formula C20H21N2+ and a molecular weight of 289.40 g/mol. Its IUPAC name is 8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium.

Molecular Properties

Compound Name8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium
PubChem CID123656345
Molecular FormulaC20H21N2+
Molecular Weight289.40 g/mol
Exact Mass289.17
IUPAC Name8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium
SMILESCc1ccccc1-c1c2cccc(C3CCC3)c2nc[n+]1C
InChIInChI=1S/C20H21N2/c1-14-7-3-4-10-16(14)20-18-12-6-11-17(15-8-5-9-15)19(18)21-13-22(20)2/h3-4,6-7,10-13,15H,5,8-9H2,1-2H3/q+1
InChIKeyDYCZKIPJFRBGOL-UHFFFAOYSA-N
XLogP4.30
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920848
6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
CID 159093499
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
CID 170102494
3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881300
5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium
CID 140881322
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
16-cyclopentyl-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732513
1-bromo-3-(2-cyclobutylphenyl)-2-methylbenzene
CID 144658616
1-cyclobutyl-2-(2-methylphenyl)-3-(4-methylphenyl)benzene
CID 156827095
16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene
CID 140861521
3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium
CID 155610288

Frequently Asked Questions

What is the IUPAC name of 8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium?
The IUPAC name of 8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium (CID 123656345) is 8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium.
What is the SMILES notation for 8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium?
The canonical SMILES for 8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium is Cc1ccccc1-c1c2cccc(C3CCC3)c2nc[n+]1C.
What is the InChIKey of 8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium?
The InChIKey is DYCZKIPJFRBGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2/c1-14-7-3-4-10-16(14)20-18-12-6-11-17(15-8-5-9-15)19(18)21-13-22(20)2/h3-4,6-7,10-13,15H,5,8-9H2,1-2H3/q+1.
What are the key properties of 8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium?
8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium has a molecular weight of 289.40 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium is sourced from PubChem (CID 123656345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).