4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline

C32H39ClF6N8 — CID 157360580

IUPAC4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline
SMILESC1CNCCNC1.Cc1cc2nc(C(F)(F)F)nc(Cl)c2cc1C.Cc1cc2nc(C(F)(F)F)nc(N3CCCNCC3)c2cc1C
InChIInChI=1S/C16H19F3N4.C11H8ClF3N2.C5H12N2/c1-10-8-12-13(9-11(10)2)21-15(16(17,18)19)22-14(12)23-6-3-4-20-5-7-23;1-5-3-7-8(4-6(5)2)16-10(11(13,14)15)17-9(7)12;1-2-6-4-5-7-3-1/h8-9,20H,3-7H2,1-2H3;3-4H,1-2H3;6-7H,1-5H2
InChIKeyBIOZLBCYUGUNMO-UHFFFAOYSA-N
MW685.16 g/mol
LogP6.55
Rot. Bonds1

About 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline

4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline (PubChem CID 157360580) has the molecular formula C32H39ClF6N8 and a molecular weight of 685.16 g/mol. Its IUPAC name is 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline
PubChem CID157360580
Molecular FormulaC32H39ClF6N8
Molecular Weight685.16 g/mol
Exact Mass684.29
IUPAC Name4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline
SMILESC1CNCCNC1.Cc1cc2nc(C(F)(F)F)nc(Cl)c2cc1C.Cc1cc2nc(C(F)(F)F)nc(N3CCCNCC3)c2cc1C
InChIInChI=1S/C16H19F3N4.C11H8ClF3N2.C5H12N2/c1-10-8-12-13(9-11(10)2)21-15(16(17,18)19)22-14(12)23-6-3-4-20-5-7-23;1-5-3-7-8(4-6(5)2)16-10(11(13,14)15)17-9(7)12;1-2-6-4-5-7-3-1/h8-9,20H,3-7H2,1-2H3;3-4H,1-2H3;6-7H,1-5H2
InChIKeyBIOZLBCYUGUNMO-UHFFFAOYSA-N
XLogP6.55
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.16
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline with MolForge

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

Launch Full Analysis

Related Compounds

N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-amine
CID 25190631
N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
CID 2832017
N-{2-[(E)-2-(4-chlorophenyl)-1-ethenyl]benzo[g]quinazolin-4-yl}-N-[2-(diethylamino)ethyl]amine
CID 5718145
6-chloro-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
CID 11374791
N-[2-[(E)-2-(4-chlorophenyl)vinyl]benzo[g]quinazolin-4-yl]-N',N'-dimethyl-propane-1,3-diamine
CID 118736571
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453078
US12053473, Example I-288
CID 135176600
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 118734492
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
CID 121453020
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 121453142
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 118736486
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-naphthalen-2-ylquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 118736492

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline (CID 157360580) is 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline is C1CNCCNC1.Cc1cc2nc(C(F)(F)F)nc(Cl)c2cc1C.Cc1cc2nc(C(F)(F)F)nc(N3CCCNCC3)c2cc1C.
What is the InChIKey of 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline?
The InChIKey is BIOZLBCYUGUNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4.C11H8ClF3N2.C5H12N2/c1-10-8-12-13(9-11(10)2)21-15(16(17,18)19)22-14(12)23-6-3-4-20-5-7-23;1-5-3-7-8(4-6(5)2)16-10(11(13,14)15)17-9(7)12;1-2-6-4-5-7-3-1/h8-9,20H,3-7H2,1-2H3;3-4H,1-2H3;6-7H,1-5H2.
What are the key properties of 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline?
4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline has a molecular weight of 685.16 g/mol, XLogP of 6.55, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 157360580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).