4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile

C34H28Cl2N4 — CID 118916045

IUPAC4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C34H28Cl2N4/c35-27-11-6-23(7-12-27)32(24-8-13-28(36)14-9-24)25-10-15-31-30(20-25)33(39-22-38-31)40-29-16-18-34(21-37,19-17-29)26-4-2-1-3-5-26/h1-15,20,22,29,32H,16-19H2,(H,38,39,40)
InChIKeyMBVFEESUNTYXPE-UHFFFAOYSA-N
MW563.53 g/mol
LogP8.93
Rot. Bonds6

About 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile

4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile (PubChem CID 118916045) has the molecular formula C34H28Cl2N4 and a molecular weight of 563.53 g/mol. Its IUPAC name is 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile
PubChem CID118916045
Molecular FormulaC34H28Cl2N4
Molecular Weight563.53 g/mol
Exact Mass562.17
IUPAC Name4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C34H28Cl2N4/c35-27-11-6-23(7-12-27)32(24-8-13-28(36)14-9-24)25-10-15-31-30(20-25)33(39-22-38-31)40-29-16-18-34(21-37,19-17-29)26-4-2-1-3-5-26/h1-15,20,22,29,32H,16-19H2,(H,38,39,40)
InChIKeyMBVFEESUNTYXPE-UHFFFAOYSA-N
XLogP8.93
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Senexin A
CID 56927063
1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,4-diamine
CID 10115841
3-[4-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)butyl]guanidine
CID 22667956
Aminoquinazoline, 18
CID 24863671
N-(2-aminoethyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 25190632
6-(3-Chlorophenyl)quinazolin-4-Amine
CID 72705109
N-[(4-chlorophenyl)methyl]quinazolin-4-amine
CID 5328014
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 12084393
N-(4-aminobutyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12084396
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12093949
N-(6-aminohexyl)-6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 21100434
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-8-methylquinazolin-4-amine
CID 21100438

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile (CID 118916045) is 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile is N#CC1(c2ccccc2)CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile?
The InChIKey is MBVFEESUNTYXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N4/c35-27-11-6-23(7-12-27)32(24-8-13-28(36)14-9-24)25-10-15-31-30(20-25)33(39-22-38-31)40-29-16-18-34(21-37,19-17-29)26-4-2-1-3-5-26/h1-15,20,22,29,32H,16-19H2,(H,38,39,40).
What are the key properties of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile?
4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile has a molecular weight of 563.53 g/mol, XLogP of 8.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 118916045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).