N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride

C20H17Cl3N4 — CID 45261662

IUPACN-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride
SMILESCl.Cl.Clc1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1
InChIInChI=1S/C20H15ClN4.2ClH/c21-16-8-9-18-17(11-16)20(23-12-14-5-2-1-3-6-14)25-19(24-18)15-7-4-10-22-13-15;;/h1-11,13H,12H2,(H,23,24,25);2*1H
InChIKeyODWHIOVNICEETI-UHFFFAOYSA-N
MW419.74 g/mol
LogP5.80
Rot. Bonds4

About N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride

N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride (PubChem CID 45261662) has the molecular formula C20H17Cl3N4 and a molecular weight of 419.74 g/mol. Its IUPAC name is N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride
PubChem CID45261662
Molecular FormulaC20H17Cl3N4
Molecular Weight419.74 g/mol
Exact Mass418.05
IUPAC NameN-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride
SMILESCl.Cl.Clc1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1
InChIInChI=1S/C20H15ClN4.2ClH/c21-16-8-9-18-17(11-16)20(23-12-14-5-2-1-3-6-14)25-19(24-18)15-7-4-10-22-13-15;;/h1-11,13H,12H2,(H,23,24,25);2*1H
InChIKeyODWHIOVNICEETI-UHFFFAOYSA-N
XLogP5.80
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride?
The IUPAC name of N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride (CID 45261662) is N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride.
What is the SMILES notation for N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride?
The canonical SMILES for N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride is Cl.Cl.Clc1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1.
What is the InChIKey of N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride?
The InChIKey is ODWHIOVNICEETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4.2ClH/c21-16-8-9-18-17(11-16)20(23-12-14-5-2-1-3-6-14)25-19(24-18)15-7-4-10-22-13-15;;/h1-11,13H,12H2,(H,23,24,25);2*1H.
What are the key properties of N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride?
N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride has a molecular weight of 419.74 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride is sourced from PubChem (CID 45261662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).