N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride

C18H16BrCl2N5 — CID 19392114

IUPACN-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride
SMILESBrc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl
InChIInChI=1S/C18H14BrN5.2ClH/c19-14-6-7-16-15(10-14)17(21-11-13-4-2-1-3-5-13)23-18(22-16)24-9-8-20-12-24;;/h1-10,12H,11H2,(H,21,22,23);2*1H
InChIKeyFNHCOGWOUZUDMS-UHFFFAOYSA-N
MW453.17 g/mol
LogP5.03
Rot. Bonds4

About N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride

N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride (PubChem CID 19392114) has the molecular formula C18H16BrCl2N5 and a molecular weight of 453.17 g/mol. Its IUPAC name is N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride
PubChem CID19392114
Molecular FormulaC18H16BrCl2N5
Molecular Weight453.17 g/mol
Exact Mass451.00
IUPAC NameN-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride
SMILESBrc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl
InChIInChI=1S/C18H14BrN5.2ClH/c19-14-6-7-16-15(10-14)17(21-11-13-4-2-1-3-5-13)23-18(22-16)24-9-8-20-12-24;;/h1-10,12H,11H2,(H,21,22,23);2*1H
InChIKeyFNHCOGWOUZUDMS-UHFFFAOYSA-N
XLogP5.03
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.17
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride?
The IUPAC name of N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride (CID 19392114) is N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride.
What is the SMILES notation for N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride?
The canonical SMILES for N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride is Brc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl.
What is the InChIKey of N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride?
The InChIKey is FNHCOGWOUZUDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5.2ClH/c19-14-6-7-16-15(10-14)17(21-11-13-4-2-1-3-5-13)23-18(22-16)24-9-8-20-12-24;;/h1-10,12H,11H2,(H,21,22,23);2*1H.
What are the key properties of N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride?
N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride has a molecular weight of 453.17 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-bromo-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride is sourced from PubChem (CID 19392114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).