6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline

C21H13Cl3N2 — CID 118916146

IUPAC6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(Cl)c3c2)cc1
InChIInChI=1S/C21H13Cl3N2/c22-16-6-1-13(2-7-16)20(14-3-8-17(23)9-4-14)15-5-10-19-18(11-15)21(24)26-12-25-19/h1-12,20H
InChIKeyHSNMOGAGBYQGDU-UHFFFAOYSA-N
MW399.71 g/mol
LogP6.77
Rot. Bonds3

About 6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline

6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline (PubChem CID 118916146) has the molecular formula C21H13Cl3N2 and a molecular weight of 399.71 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline
PubChem CID118916146
Molecular FormulaC21H13Cl3N2
Molecular Weight399.71 g/mol
Exact Mass398.01
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(Cl)c3c2)cc1
InChIInChI=1S/C21H13Cl3N2/c22-16-6-1-13(2-7-16)20(14-3-8-17(23)9-4-14)15-5-10-19-18(11-15)21(24)26-12-25-19/h1-12,20H
InChIKeyHSNMOGAGBYQGDU-UHFFFAOYSA-N
XLogP6.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline (CID 118916146) is 6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline is Clc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(Cl)c3c2)cc1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline?
The InChIKey is HSNMOGAGBYQGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N2/c22-16-6-1-13(2-7-16)20(14-3-8-17(23)9-4-14)15-5-10-19-18(11-15)21(24)26-12-25-19/h1-12,20H.
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline?
6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline has a molecular weight of 399.71 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline is sourced from PubChem (CID 118916146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).