6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

C30H22Cl2F3N3O — CID 118916164

IUPAC6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C30H22Cl2F3N3O/c1-39-29-37-26-15-8-21(27(19-4-11-23(31)12-5-19)20-6-13-24(32)14-7-20)16-25(26)28(38-29)36-17-18-2-9-22(10-3-18)30(33,34)35/h2-16,27H,17H2,1H3,(H,36,37,38)
InChIKeyBHCMCBKUZGCSLG-UHFFFAOYSA-N
MW568.43 g/mol
LogP8.76
Rot. Bonds7

About 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 118916164) has the molecular formula C30H22Cl2F3N3O and a molecular weight of 568.43 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
PubChem CID118916164
Molecular FormulaC30H22Cl2F3N3O
Molecular Weight568.43 g/mol
Exact Mass567.11
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C30H22Cl2F3N3O/c1-39-29-37-26-15-8-21(27(19-4-11-23(31)12-5-19)20-6-13-24(32)14-7-20)16-25(26)28(38-29)36-17-18-2-9-22(10-3-18)30(33,34)35/h2-16,27H,17H2,1H3,(H,36,37,38)
InChIKeyBHCMCBKUZGCSLG-UHFFFAOYSA-N
XLogP8.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.43
LogP ≤ 58.76
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

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
N-(2-aminoethyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 25190632
(3-{[2-(4-Chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine
CID 1591101
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]-7-methylquinazolin-4-amine
CID 21100436
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-8-methylquinazolin-4-amine
CID 21100438
3-[6-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)hexyl]guanidine
CID 22667942
4-Aminoquinazoline derivative, 9d
CID 22667990

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 118916164) is 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is COc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The InChIKey is BHCMCBKUZGCSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F3N3O/c1-39-29-37-26-15-8-21(27(19-4-11-23(31)12-5-19)20-6-13-24(32)14-7-20)16-25(26)28(38-29)36-17-18-2-9-22(10-3-18)30(33,34)35/h2-16,27H,17H2,1H3,(H,36,37,38).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 568.43 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 118916164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).