2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride

C15H12BrCl2N5 — CID 172729675

IUPAC2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1nc(-c2ccccc2Br)c2cc(Cl)ccc2n1
InChIInChI=1S/C15H11BrClN5.ClH/c16-11-4-2-1-3-9(11)13-10-7-8(17)5-6-12(10)20-15(21-13)22-14(18)19;/h1-7H,(H4,18,19,20,21,22);1H
InChIKeyHPVDIGLDURCUTK-UHFFFAOYSA-N
MW413.11 g/mol
LogP4.04
Rot. Bonds2

About 2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride

2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride (PubChem CID 172729675) has the molecular formula C15H12BrCl2N5 and a molecular weight of 413.11 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride
PubChem CID172729675
Molecular FormulaC15H12BrCl2N5
Molecular Weight413.11 g/mol
Exact Mass410.97
IUPAC Name2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1nc(-c2ccccc2Br)c2cc(Cl)ccc2n1
InChIInChI=1S/C15H11BrClN5.ClH/c16-11-4-2-1-3-9(11)13-10-7-8(17)5-6-12(10)20-15(21-13)22-14(18)19;/h1-7H,(H4,18,19,20,21,22);1H
InChIKeyHPVDIGLDURCUTK-UHFFFAOYSA-N
XLogP4.04
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride?
The IUPAC name of 2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride (CID 172729675) is 2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride is Cl.NC(N)=Nc1nc(-c2ccccc2Br)c2cc(Cl)ccc2n1.
What is the InChIKey of 2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride?
The InChIKey is HPVDIGLDURCUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN5.ClH/c16-11-4-2-1-3-9(11)13-10-7-8(17)5-6-12(10)20-15(21-13)22-14(18)19;/h1-7H,(H4,18,19,20,21,22);1H.
What are the key properties of 2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride?
2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride has a molecular weight of 413.11 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 172729675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).