[[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate

C18H17ClN6O2 — CID 45485483

IUPAC[[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate
SMILESCC(=O)OCN(C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C18H17ClN6O2/c1-12(26)27-11-25(2)24-23-15-6-7-17-16(9-15)18(21-10-20-17)22-14-5-3-4-13(19)8-14/h3-10H,11H2,1-2H3,(H,20,21,22)/b24-23+
InChIKeyFNYQNCJFPUACPB-WCWDXBQESA-N
MW384.83 g/mol
LogP4.48
Rot. Bonds6

About [[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate

[[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate (PubChem CID 45485483) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is [[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate.

Molecular Properties

Compound Name[[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate
PubChem CID45485483
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Name[[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate
SMILESCC(=O)OCN(C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C18H17ClN6O2/c1-12(26)27-11-25(2)24-23-15-6-7-17-16(9-15)18(21-10-20-17)22-14-5-3-4-13(19)8-14/h3-10H,11H2,1-2H3,(H,20,21,22)/b24-23+
InChIKeyFNYQNCJFPUACPB-WCWDXBQESA-N
XLogP4.48
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate?
The IUPAC name of [[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate (CID 45485483) is [[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate.
What is the SMILES notation for [[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate?
The canonical SMILES for [[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate is CC(=O)OCN(C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1.
What is the InChIKey of [[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate?
The InChIKey is FNYQNCJFPUACPB-WCWDXBQESA-N. The full InChI is InChI=1S/C18H17ClN6O2/c1-12(26)27-11-25(2)24-23-15-6-7-17-16(9-15)18(21-10-20-17)22-14-5-3-4-13(19)8-14/h3-10H,11H2,1-2H3,(H,20,21,22)/b24-23+.
What are the key properties of [[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate?
[[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate has a molecular weight of 384.83 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-methylamino]methyl acetate is sourced from PubChem (CID 45485483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).