6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine

C28H20Cl2FN3 — CID 118916077

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine
SMILESC1=CC(=CC(=C1)F)CNC2=NC=NC3=C2C=C(C=C3)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
InChIInChI=1S/C28H20Cl2FN3/c29-22-9-4-19(5-10-22)27(20-6-11-23(30)12-7-20)21-8-13-26-25(15-21)28(34-17-33-26)32-16-18-2-1-3-24(31)14-18/h1-15,17,27H,16H2,(H,32,33,34)
InChIKeySDVMBMPIABHSSR-UHFFFAOYSA-N
MW488.40 g/mol
LogP8.10
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine (PubChem CID 118916077) has the molecular formula C28H20Cl2FN3 and a molecular weight of 488.40 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine
PubChem CID118916077
Molecular FormulaC28H20Cl2FN3
Molecular Weight488.40 g/mol
Exact Mass487.10
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine
SMILESC1=CC(=CC(=C1)F)CNC2=NC=NC3=C2C=C(C=C3)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
InChIInChI=1S/C28H20Cl2FN3/c29-22-9-4-19(5-10-22)27(20-6-11-23(30)12-7-20)21-8-13-26-25(15-21)28(34-17-33-26)32-16-18-2-1-3-24(31)14-18/h1-15,17,27H,16H2,(H,32,33,34)
InChIKeySDVMBMPIABHSSR-UHFFFAOYSA-N
XLogP8.10
TPSA37.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity601

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 58.10
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

(6,7-Difluoro-quinazolin-4-YL)-(1-methyl-2,2-diphenyl-ethyl)-amine
CID 5496989
Nsc343227
CID 335083
4-(3-Chloroanilino)quinazoline
CID 128872
4-N-(3-chlorophenyl)quinazoline-4,7-diamine
CID 5328193
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-(3-chlorophenyl)-6-fluoroquinazolin-4-amine
CID 24991329
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
7-chloro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 1490539

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine (CID 118916077) is 6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine is C1=CC(=CC(=C1)F)CNC2=NC=NC3=C2C=C(C=C3)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine?
The InChIKey is SDVMBMPIABHSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2FN3/c29-22-9-4-19(5-10-22)27(20-6-11-23(30)12-7-20)21-8-13-26-25(15-21)28(34-17-33-26)32-16-18-2-1-3-24(31)14-18/h1-15,17,27H,16H2,(H,32,33,34).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine has a molecular weight of 488.40 g/mol, XLogP of 8.10, 6 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]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 118916077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).