N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine

C22H17BrClN3 — CID 68860862

IUPACN-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine
SMILESCN(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H17BrClN3/c1-27(14-15-5-3-2-4-6-15)22-19-13-18(24)11-12-20(19)25-21(26-22)16-7-9-17(23)10-8-16/h2-13H,14H2,1H3
InChIKeyCNTMQDHHXPAGKU-UHFFFAOYSA-N
MW438.76 g/mol
LogP6.35
Rot. Bonds4

About N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine

N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine (PubChem CID 68860862) has the molecular formula C22H17BrClN3 and a molecular weight of 438.76 g/mol. Its IUPAC name is N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine
PubChem CID68860862
Molecular FormulaC22H17BrClN3
Molecular Weight438.76 g/mol
Exact Mass437.03
IUPAC NameN-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine
SMILESCN(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H17BrClN3/c1-27(14-15-5-3-2-4-6-15)22-19-13-18(24)11-12-20(19)25-21(26-22)16-7-9-17(23)10-8-16/h2-13H,14H2,1H3
InChIKeyCNTMQDHHXPAGKU-UHFFFAOYSA-N
XLogP6.35
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.76
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine?
The IUPAC name of N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine (CID 68860862) is N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine?
The canonical SMILES for N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine is CN(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine?
The InChIKey is CNTMQDHHXPAGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3/c1-27(14-15-5-3-2-4-6-15)22-19-13-18(24)11-12-20(19)25-21(26-22)16-7-9-17(23)10-8-16/h2-13H,14H2,1H3.
What are the key properties of N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine?
N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine has a molecular weight of 438.76 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-bromophenyl)-6-chloro-N-methylquinazolin-4-amine is sourced from PubChem (CID 68860862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).