N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine

C23H18ClN5O3 — CID 11190081

IUPACN-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine
SMILESCOc1cc2ncnc(Oc3ccc4nc(Nc5ccc(Cl)cc5)[nH]c4c3)c2cc1OC
InChIInChI=1S/C23H18ClN5O3/c1-30-20-10-16-18(11-21(20)31-2)25-12-26-22(16)32-15-7-8-17-19(9-15)29-23(28-17)27-14-5-3-13(24)4-6-14/h3-12H,1-2H3,(H2,27,28,29)
InChIKeyDEYZENHJMHXQGD-UHFFFAOYSA-N
MW447.88 g/mol
LogP5.71
Rot. Bonds6

About N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine

N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine (PubChem CID 11190081) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine
PubChem CID11190081
Molecular FormulaC23H18ClN5O3
Molecular Weight447.88 g/mol
Exact Mass447.11
IUPAC NameN-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine
SMILESCOc1cc2ncnc(Oc3ccc4nc(Nc5ccc(Cl)cc5)[nH]c4c3)c2cc1OC
InChIInChI=1S/C23H18ClN5O3/c1-30-20-10-16-18(11-21(20)31-2)25-12-26-22(16)32-15-7-8-17-19(9-15)29-23(28-17)27-14-5-3-13(24)4-6-14/h3-12H,1-2H3,(H2,27,28,29)
InChIKeyDEYZENHJMHXQGD-UHFFFAOYSA-N
XLogP5.71
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.88
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine?
The IUPAC name of N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine (CID 11190081) is N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine is COc1cc2ncnc(Oc3ccc4nc(Nc5ccc(Cl)cc5)[nH]c4c3)c2cc1OC.
What is the InChIKey of N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine?
The InChIKey is DEYZENHJMHXQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c1-30-20-10-16-18(11-21(20)31-2)25-12-26-22(16)32-15-7-8-17-19(9-15)29-23(28-17)27-14-5-3-13(24)4-6-14/h3-12H,1-2H3,(H2,27,28,29).
What are the key properties of N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine?
N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine has a molecular weight of 447.88 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxy-1H-benzimidazol-2-amine is sourced from PubChem (CID 11190081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).