6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride

C23H19BrClN3O — CID 141258638

IUPAC6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride
SMILESC=Cc1ccc(OC)cc1-c1ccc(Nc2ncc3cc(Br)ccc3n2)cc1.Cl
InChIInChI=1S/C23H18BrN3O.ClH/c1-3-15-6-10-20(28-2)13-21(15)16-4-8-19(9-5-16)26-23-25-14-17-12-18(24)7-11-22(17)27-23;/h3-14H,1H2,2H3,(H,25,26,27);1H
InChIKeyIJZGTUJTUYGSNP-UHFFFAOYSA-N
MW468.78 g/mol
LogP6.88
Rot. Bonds5

About 6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride

6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride (PubChem CID 141258638) has the molecular formula C23H19BrClN3O and a molecular weight of 468.78 g/mol. Its IUPAC name is 6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride.

Molecular Properties

Compound Name6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride
PubChem CID141258638
Molecular FormulaC23H19BrClN3O
Molecular Weight468.78 g/mol
Exact Mass467.04
IUPAC Name6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride
SMILESC=Cc1ccc(OC)cc1-c1ccc(Nc2ncc3cc(Br)ccc3n2)cc1.Cl
InChIInChI=1S/C23H18BrN3O.ClH/c1-3-15-6-10-20(28-2)13-21(15)16-4-8-19(9-5-16)26-23-25-14-17-12-18(24)7-11-22(17)27-23;/h3-14H,1H2,2H3,(H,25,26,27);1H
InChIKeyIJZGTUJTUYGSNP-UHFFFAOYSA-N
XLogP6.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride?
The IUPAC name of 6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride (CID 141258638) is 6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride.
What is the SMILES notation for 6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride?
The canonical SMILES for 6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride is C=Cc1ccc(OC)cc1-c1ccc(Nc2ncc3cc(Br)ccc3n2)cc1.Cl.
What is the InChIKey of 6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride?
The InChIKey is IJZGTUJTUYGSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O.ClH/c1-3-15-6-10-20(28-2)13-21(15)16-4-8-19(9-5-16)26-23-25-14-17-12-18(24)7-11-22(17)27-23;/h3-14H,1H2,2H3,(H,25,26,27);1H.
What are the key properties of 6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride?
6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride has a molecular weight of 468.78 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 141258638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).