6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine

C19H21Cl2N7 — CID 16719966

IUPAC6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine
SMILESCN(CCCl)CC/N=N/Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C19H21Cl2N7/c1-28(9-7-20)10-8-24-27-26-16-5-6-18-17(12-16)19(23-13-22-18)25-15-4-2-3-14(21)11-15/h2-6,11-13H,7-10H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyDGNJMLWWGCSXDU-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.98
Rot. Bonds9

About 6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine

6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine (PubChem CID 16719966) has the molecular formula C19H21Cl2N7 and a molecular weight of 418.33 g/mol. Its IUPAC name is 6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine
PubChem CID16719966
Molecular FormulaC19H21Cl2N7
Molecular Weight418.33 g/mol
Exact Mass417.12
IUPAC Name6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine
SMILESCN(CCCl)CC/N=N/Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C19H21Cl2N7/c1-28(9-7-20)10-8-24-27-26-16-5-6-18-17(12-16)19(23-13-22-18)25-15-4-2-3-14(21)11-15/h2-6,11-13H,7-10H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyDGNJMLWWGCSXDU-UHFFFAOYSA-N
XLogP4.98
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine?
The IUPAC name of 6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine (CID 16719966) is 6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine.
What is the SMILES notation for 6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine?
The canonical SMILES for 6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine is CN(CCCl)CC/N=N/Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1.
What is the InChIKey of 6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine?
The InChIKey is DGNJMLWWGCSXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N7/c1-28(9-7-20)10-8-24-27-26-16-5-6-18-17(12-16)19(23-13-22-18)25-15-4-2-3-14(21)11-15/h2-6,11-13H,7-10H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of 6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine?
6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine has a molecular weight of 418.33 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[2-chloroethyl(methyl)amino]ethyldiazenyl]-4-N-(3-chlorophenyl)quinazoline-4,6-diamine is sourced from PubChem (CID 16719966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).