(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride

C31H34Cl2N4 — CID 67427968

IUPAC(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
SMILESCCCCN(C)CCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccc(Cl)cc2)C3)cc1.Cl
InChIInChI=1S/C31H33ClN4.ClH/c1-3-4-18-36(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;/h5-16,21,29H,3-4,17-20H2,1-2H3,(H,33,34,35);1H/t29-;/m0./s1
InChIKeyZCJFSRQITPRAHR-JMAPEOGHSA-N
MW533.55 g/mol
LogP7.92
Rot. Bonds9

About (6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride

(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (PubChem CID 67427968) has the molecular formula C31H34Cl2N4 and a molecular weight of 533.55 g/mol. Its IUPAC name is (6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.

Molecular Properties

Compound Name(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
PubChem CID67427968
Molecular FormulaC31H34Cl2N4
Molecular Weight533.55 g/mol
Exact Mass532.22
IUPAC Name(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
SMILESCCCCN(C)CCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccc(Cl)cc2)C3)cc1.Cl
InChIInChI=1S/C31H33ClN4.ClH/c1-3-4-18-36(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;/h5-16,21,29H,3-4,17-20H2,1-2H3,(H,33,34,35);1H/t29-;/m0./s1
InChIKeyZCJFSRQITPRAHR-JMAPEOGHSA-N
XLogP7.92
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Aminoquinazoline, 18
CID 24863671
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
4-(4-(2-aminopropan-2-yl)phenyl)-5-chloro-N-(4-(2-(4-methylpiperazin-1-yl)ethyl)phenyl)pyrimidin-2-amine
CID 9847304
4-(4-(2-aminopropan-2-yl)phenyl)-5-chloro-N-(4-(2-(pyrrolidin-1-yl)ethyl)phenyl)pyrimidin-2-amine
CID 9910872
4-(3-chlorophenyl)-5-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrimidin-2-amine
CID 66576789
4-[[4-[4-(4-Chlorophenyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 126624542
N-[2-(4-chlorophenyl)ethyl]-6-methylquinazolin-4-amine
CID 44367375
4-(4-(2-aminopropan-2-yl)phenyl)-5-chloro-N-(4-(2-(methylamino)ethyl)phenyl)pyrimidin-2-amine
CID 44431448
4-(4-(2-aminopropan-2-yl)phenyl)-5-chloro-N-(4-(2-(dimethylamino)ethyl)phenyl)pyrimidin-2-amine
CID 44431449
6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 51041259

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The IUPAC name of (6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (CID 67427968) is (6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.
What is the SMILES notation for (6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The canonical SMILES for (6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is CCCCN(C)CCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccc(Cl)cc2)C3)cc1.Cl.
What is the InChIKey of (6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The InChIKey is ZCJFSRQITPRAHR-JMAPEOGHSA-N. The full InChI is InChI=1S/C31H33ClN4.ClH/c1-3-4-18-36(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;/h5-16,21,29H,3-4,17-20H2,1-2H3,(H,33,34,35);1H/t29-;/m0./s1.
What are the key properties of (6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride has a molecular weight of 533.55 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 67427968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).