2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C88H86BrCl2N11O — CID 158230561

About 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 158230561) has the molecular formula C88H86BrCl2N11O and a molecular weight of 1464.54 g/mol. Its IUPAC name is 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 158230561
• Molecular Formula: C88H86BrCl2N11O
• Molecular Weight: 1464.54 g/mol
• Exact Mass: 1461.56
• IUPAC Name: 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: CCCCN(C)CCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccc(Cl)cc2)C3)cc1.Clc1ccc([C@@H]2Cc3cnc(Nc4ccc(CCN5CCCCC5)cc4)nc3-c3ccccc32)cc1.OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2cccc(Br)c2)C3)cc1
• InChI: InChI=1S/C31H31ClN4.C31H33ClN4.C26H22BrN3O/c32-25-12-10-23(11-13-25)29-20-24-21-33-31(35-30(24)28-7-3-2-6-27(28)29)34-26-14-8-22(9-15-26)16-19-36-17-4-1-5-18-36;1-3-4-18-36(2)19-17-22-9-15-26(16-10-22)34-31-33-21-24-20-29(23-11-13-25(32)14-12-23)27-7-5-6-8-28(27)30(24)35-31;27-20-5-3-4-18(14-20)24-15-19-16-28-26(29-21-10-8-17(9-11-21)12-13-31)30-25(19)23-7-2-1-6-22(23)24/h2-3,6-15,21,29H,1,4-5,16-20H2,(H,33,34,35);5-16,21,29H,3-4,17-20H2,1-2H3,(H,33,34,35);1-11,14,16,24,31H,12-13,15H2,(H,28,29,30)/t2*29-;24-/m000/s1
• InChIKey: GEIFRHIHIMYQQM-SKLANCDBSA-N
• XLogP: 20.63
• TPSA: 140.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.54
LogP ≤ 5	20.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 158230561) is 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is CCCCN(C)CCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccc(Cl)cc2)C3)cc1.Clc1ccc([C@@H]2Cc3cnc(Nc4ccc(CCN5CCCCC5)cc4)nc3-c3ccccc32)cc1.OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2cccc(Br)c2)C3)cc1.

What is the InChIKey of 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is GEIFRHIHIMYQQM-SKLANCDBSA-N. The full InChI is InChI=1S/C31H31ClN4.C31H33ClN4.C26H22BrN3O/c32-25-12-10-23(11-13-25)29-20-24-21-33-31(35-30(24)28-7-3-2-6-27(28)29)34-26-14-8-22(9-15-26)16-19-36-17-4-1-5-18-36;1-3-4-18-36(2)19-17-22-9-15-26(16-10-22)34-31-33-21-24-20-29(23-11-13-25(32)14-12-23)27-7-5-6-8-28(27)30(24)35-31;27-20-5-3-4-18(14-20)24-15-19-16-28-26(29-21-10-8-17(9-11-21)12-13-31)30-25(19)23-7-2-1-6-22(23)24/h2-3,6-15,21,29H,1,4-5,16-20H2,(H,33,34,35);5-16,21,29H,3-4,17-20H2,1-2H3,(H,33,34,35);1-11,14,16,24,31H,12-13,15H2,(H,28,29,30)/t2*29-;24-/m000/s1.

What are the key properties of 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 1464.54 g/mol, XLogP of 20.63, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(6S)-6-(3-bromophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol;(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;(6S)-6-(4-chlorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 158230561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).