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

C29H22Cl2N4O — CID 118916053

IUPAC4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C29H22Cl2N4O/c30-23-10-5-19(6-11-23)27(20-7-12-24(31)13-8-20)22-9-14-26-25(15-22)29(35-17-34-26)33-16-18-1-3-21(4-2-18)28(32)36/h1-15,17,27H,16H2,(H2,32,36)(H,33,34,35)
InChIKeyHRXKDHYLBXTKDE-UHFFFAOYSA-N
MW513.43 g/mol
LogP6.83
Rot. Bonds7

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

4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide (PubChem CID 118916053) has the molecular formula C29H22Cl2N4O and a molecular weight of 513.43 g/mol. Its IUPAC name is 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide
PubChem CID118916053
Molecular FormulaC29H22Cl2N4O
Molecular Weight513.43 g/mol
Exact Mass512.12
IUPAC Name4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C29H22Cl2N4O/c30-23-10-5-19(6-11-23)27(20-7-12-24(31)13-8-20)22-9-14-26-25(15-22)29(35-17-34-26)33-16-18-1-3-21(4-2-18)28(32)36/h1-15,17,27H,16H2,(H2,32,36)(H,33,34,35)
InChIKeyHRXKDHYLBXTKDE-UHFFFAOYSA-N
XLogP6.83
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bms-833923
CID 57662985
Senexin B
CID 71661259
N-{4-[(2-carbamimidamidocyclohexyl)amino]-6-methylquinazolin-2-yl}-4-chlorobenzamide
CID 17864714
N-(4-{[(1S,2R)-2-carbamimidamidocyclohexyl]amino}-6-methylquinazolin-2-yl)-4-chlorobenzamide
CID 25190636
3-(2-aminoquinazolin-6-yl)-4-chloro-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11683692
N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102
3-(2-anilinoquinazolin-6-yl)-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086142
N-(4-{[(1R,2S)-2-carbamimidamidocyclohexyl]amino}-6-methylquinazolin-2-yl)-4-chlorobenzamide
CID 25190637
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 11246455
N-(4-chloro-2-methyl-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086103
3-(2-aminoquinazolin-6-yl)-1-(4-chlorophenyl)-4-methylpyridin-2(1H)-one
CID 24879184
3-(2-aminoquinazolin-6-yl)-1-(4-chloro-3-fluorophenyl)-4-methylpyridin-2(1H)-one
CID 24879242

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide?
The IUPAC name of 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide (CID 118916053) is 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide is NC(=O)c1ccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1.
What is the InChIKey of 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide?
The InChIKey is HRXKDHYLBXTKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O/c30-23-10-5-19(6-11-23)27(20-7-12-24(31)13-8-20)22-9-14-26-25(15-22)29(35-17-34-26)33-16-18-1-3-21(4-2-18)28(32)36/h1-15,17,27H,16H2,(H2,32,36)(H,33,34,35).
What are the key properties of 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide?
4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzamide has a molecular weight of 513.43 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 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]methyl]benzamide is sourced from PubChem (CID 118916053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).