N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride

C18H15ClN6O2 — CID 19392308

IUPACN-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1
InChIInChI=1S/C18H14N6O2.ClH/c25-24(26)14-6-7-16-15(10-14)17(20-11-13-4-2-1-3-5-13)22-18(21-16)23-9-8-19-12-23;/h1-10,12H,11H2,(H,20,21,22);1H
InChIKeyJCTQDEWSVHCJNZ-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.76
Rot. Bonds5

About N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride

N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride (PubChem CID 19392308) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride
PubChem CID19392308
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC NameN-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1
InChIInChI=1S/C18H14N6O2.ClH/c25-24(26)14-6-7-16-15(10-14)17(20-11-13-4-2-1-3-5-13)22-18(21-16)23-9-8-19-12-23;/h1-10,12H,11H2,(H,20,21,22);1H
InChIKeyJCTQDEWSVHCJNZ-UHFFFAOYSA-N
XLogP3.76
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 4-(benzylamino)-2-imidazol-1-ylquinazoline-6-carboxylic acid
CID 19392337
N-benzyl-4-(benzylamino)-2-imidazol-1-ylquinazoline-6-carboxamide
CID 19392238
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
N-benzyl-2-imidazol-1-yl-5-methylpyrimidin-4-amine
CID 22080698
N-benzyl-5-nitro-1H-indazol-3-amine
CID 22567151
2-imidazol-1-yl-N-(2-methoxyethyl)-6-methylsulfonylquinazolin-4-amine
CID 19392342
N-benzyl-6-chloro-2-(imidazol-1-ylmethyl)quinazolin-4-amine;dihydrochloride
CID 19392239
4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine
CID 67337253
[1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 139838763
N-benzyl-7-nitroquinolin-4-amine
CID 10084998
N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline
CID 91678997

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride?
The IUPAC name of N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride (CID 19392308) is N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride?
The canonical SMILES for N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.
What is the InChIKey of N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride?
The InChIKey is JCTQDEWSVHCJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2.ClH/c25-24(26)14-6-7-16-15(10-14)17(20-11-13-4-2-1-3-5-13)22-18(21-16)23-9-8-19-12-23;/h1-10,12H,11H2,(H,20,21,22);1H.
What are the key properties of N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride?
N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride has a molecular weight of 382.81 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 19392308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).