methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate

C30H23Cl2N3O2 — CID 118916124

IUPACmethyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C30H23Cl2N3O2/c1-37-30(36)22-4-2-19(3-5-22)17-33-29-26-16-23(10-15-27(26)34-18-35-29)28(20-6-11-24(31)12-7-20)21-8-13-25(32)14-9-21/h2-16,18,28H,17H2,1H3,(H,33,34,35)
InChIKeyXVKGXSRVWSSDNX-UHFFFAOYSA-N
MW528.44 g/mol
LogP7.52
Rot. Bonds7

About methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate

methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate (PubChem CID 118916124) has the molecular formula C30H23Cl2N3O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate
PubChem CID118916124
Molecular FormulaC30H23Cl2N3O2
Molecular Weight528.44 g/mol
Exact Mass527.12
IUPAC Namemethyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C30H23Cl2N3O2/c1-37-30(36)22-4-2-19(3-5-22)17-33-29-26-16-23(10-15-27(26)34-18-35-29)28(20-6-11-24(31)12-7-20)21-8-13-25(32)14-9-21/h2-16,18,28H,17H2,1H3,(H,33,34,35)
InChIKeyXVKGXSRVWSSDNX-UHFFFAOYSA-N
XLogP7.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-6-ethylquinazolin-4-amine
CID 21002588
6-[bis(4-chlorophenyl)methyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 118916056
4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118916169
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028
methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate
CID 121471631
methyl 4-[(2,4,6-trimethoxyphenyl)methylamino]quinazoline-6-carboxylate
CID 141030833
6-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine
CID 70854812
[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea
CID 86917015
methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
CID 58629113
N-[(4-ethylphenyl)methyl]-6-methoxyquinazolin-4-amine
CID 167659658
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717
6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline
CID 118916146

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate (CID 118916124) is methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1.
What is the InChIKey of methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate?
The InChIKey is XVKGXSRVWSSDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O2/c1-37-30(36)22-4-2-19(3-5-22)17-33-29-26-16-23(10-15-27(26)34-18-35-29)28(20-6-11-24(31)12-7-20)21-8-13-25(32)14-9-21/h2-16,18,28H,17H2,1H3,(H,33,34,35).
What are the key properties of methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate?
methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate has a molecular weight of 528.44 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate is sourced from PubChem (CID 118916124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).