N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine

C23H17Cl2N5O2 — CID 71495622

IUPACN-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine
SMILESCOc1cc(OC)c2ncnc(Nc3ccc(Cl)c(-c4nc5ccc(Cl)cc5[nH]4)c3)c2c1
InChIInChI=1S/C23H17Cl2N5O2/c1-31-14-9-16-21(20(10-14)32-2)26-11-27-22(16)28-13-4-5-17(25)15(8-13)23-29-18-6-3-12(24)7-19(18)30-23/h3-11H,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyNVSMLTCXUMGMRN-UHFFFAOYSA-N
MW466.33 g/mol
LogP6.24
Rot. Bonds5

About N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine

N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine (PubChem CID 71495622) has the molecular formula C23H17Cl2N5O2 and a molecular weight of 466.33 g/mol. Its IUPAC name is N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine
PubChem CID71495622
Molecular FormulaC23H17Cl2N5O2
Molecular Weight466.33 g/mol
Exact Mass465.08
IUPAC NameN-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine
SMILESCOc1cc(OC)c2ncnc(Nc3ccc(Cl)c(-c4nc5ccc(Cl)cc5[nH]4)c3)c2c1
InChIInChI=1S/C23H17Cl2N5O2/c1-31-14-9-16-21(20(10-14)32-2)26-11-27-22(16)28-13-4-5-17(25)15(8-13)23-29-18-6-3-12(24)7-19(18)30-23/h3-11H,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyNVSMLTCXUMGMRN-UHFFFAOYSA-N
XLogP6.24
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.33
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-[5-(4-chlorophenyl)-1H-imidazol-2-yl]phenyl]-6,8-dimethoxyquinazolin-4-amine
CID 71496593
N-[4-chloro-3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-6,8-dimethoxyquinazolin-4-amine
CID 71496490
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine
CID 71244547
N-[4-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-6,8-dimethoxyquinazolin-4-amine
CID 71496489
2-(2,5-dichlorophenyl)-5,6-dimethoxy-1H-benzimidazole
CID 63399348
6-chloro-2-(2,5-dimethoxyphenyl)-1H-benzimidazole
CID 60646512
2-(2,5-dichlorophenyl)-5,6-dimethyl-1H-benzimidazole
CID 55185574
6-bromo-2-(5-chloro-2-methoxyphenyl)-1H-benzimidazole
CID 64722322
5,6-dichloro-2-(5-chloro-2-methoxyphenyl)-1H-benzimidazole
CID 82004397
4-chloro-2-(6-methoxy-1H-benzimidazol-2-yl)phenol
CID 135905264
2-[4-[(6,8-dimethoxyquinazolin-4-yl)amino]phenyl]ethylphosphonous acid
CID 154673036
3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline
CID 70967023

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine?
The IUPAC name of N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine (CID 71495622) is N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine is COc1cc(OC)c2ncnc(Nc3ccc(Cl)c(-c4nc5ccc(Cl)cc5[nH]4)c3)c2c1.
What is the InChIKey of N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine?
The InChIKey is NVSMLTCXUMGMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O2/c1-31-14-9-16-21(20(10-14)32-2)26-11-27-22(16)28-13-4-5-17(25)15(8-13)23-29-18-6-3-12(24)7-19(18)30-23/h3-11H,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine?
N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine has a molecular weight of 466.33 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6,8-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 71495622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).