2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine

C22H25ClN6O — CID 66572567

IUPAC2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine
SMILESClc1ccc(/C=N/Nc2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C22H25ClN6O/c23-18-8-6-17(7-9-18)16-25-28-22-26-20-5-2-1-4-19(20)21(27-22)24-10-3-11-29-12-14-30-15-13-29/h1-2,4-9,16H,3,10-15H2,(H2,24,26,27,28)/b25-16+
InChIKeyZTOYPQMSVFUXOZ-PCLIKHOPSA-N
MW424.94 g/mol
LogP3.86
Rot. Bonds8

About 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine

2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine (PubChem CID 66572567) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine
PubChem CID66572567
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine
SMILESClc1ccc(/C=N/Nc2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C22H25ClN6O/c23-18-8-6-17(7-9-18)16-25-28-22-26-20-5-2-1-4-19(20)21(27-22)24-10-3-11-29-12-14-30-15-13-29/h1-2,4-9,16H,3,10-15H2,(H2,24,26,27,28)/b25-16+
InChIKeyZTOYPQMSVFUXOZ-PCLIKHOPSA-N
XLogP3.86
TPSA74.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine (CID 66572567) is 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine is Clc1ccc(/C=N/Nc2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1.
What is the InChIKey of 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine?
The InChIKey is ZTOYPQMSVFUXOZ-PCLIKHOPSA-N. The full InChI is InChI=1S/C22H25ClN6O/c23-18-8-6-17(7-9-18)16-25-28-22-26-20-5-2-1-4-19(20)21(27-22)24-10-3-11-29-12-14-30-15-13-29/h1-2,4-9,16H,3,10-15H2,(H2,24,26,27,28)/b25-16+.
What are the key properties of 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine?
2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine has a molecular weight of 424.94 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine is sourced from PubChem (CID 66572567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).