N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride

C31H34ClFN4 — CID 67426923

IUPACN-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
SMILESCCCCN(C)CCc1cccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)c1.Cl
InChIInChI=1S/C31H33FN4.ClH/c1-3-4-17-36(2)18-16-22-10-9-11-24(19-22)34-31-33-21-23-20-28(26-13-7-8-15-29(26)32)25-12-5-6-14-27(25)30(23)35-31;/h5-15,19,21,28H,3-4,16-18,20H2,1-2H3,(H,33,34,35);1H
InChIKeyXNAUYORQIVJPQF-UHFFFAOYSA-N
MW517.09 g/mol
LogP7.41
Rot. Bonds9

About N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride

N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (PubChem CID 67426923) has the molecular formula C31H34ClFN4 and a molecular weight of 517.09 g/mol. Its IUPAC name is N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
PubChem CID67426923
Molecular FormulaC31H34ClFN4
Molecular Weight517.09 g/mol
Exact Mass516.25
IUPAC NameN-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
SMILESCCCCN(C)CCc1cccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)c1.Cl
InChIInChI=1S/C31H33FN4.ClH/c1-3-4-17-36(2)18-16-22-10-9-11-24(19-22)34-31-33-21-23-20-28(26-13-7-8-15-29(26)32)25-12-5-6-14-27(25)30(23)35-31;/h5-15,19,21,28H,3-4,16-18,20H2,1-2H3,(H,33,34,35);1H
InChIKeyXNAUYORQIVJPQF-UHFFFAOYSA-N
XLogP7.41
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.09
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride 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 N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The IUPAC name of N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (CID 67426923) is N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.
What is the SMILES notation for N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The canonical SMILES for N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is CCCCN(C)CCc1cccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)c1.Cl.
What is the InChIKey of N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The InChIKey is XNAUYORQIVJPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4.ClH/c1-3-4-17-36(2)18-16-22-10-9-11-24(19-22)34-31-33-21-23-20-28(26-13-7-8-15-29(26)32)25-12-5-6-14-27(25)30(23)35-31;/h5-15,19,21,28H,3-4,16-18,20H2,1-2H3,(H,33,34,35);1H.
What are the key properties of N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride has a molecular weight of 517.09 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 67426923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).