2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

C21H23ClN6 — CID 66572571

IUPAC2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
SMILESCN1CCC(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc3ccccc23)CC1
InChIInChI=1S/C21H23ClN6/c1-28-12-10-17(11-13-28)24-20-18-4-2-3-5-19(18)25-21(26-20)27-23-14-15-6-8-16(22)9-7-15/h2-9,14,17H,10-13H2,1H3,(H2,24,25,26,27)/b23-14+
InChIKeyANKFPIOLJPBCNF-OEAKJJBVSA-N
MW394.91 g/mol
LogP4.24
Rot. Bonds5

About 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine (PubChem CID 66572571) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
PubChem CID66572571
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
SMILESCN1CCC(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc3ccccc23)CC1
InChIInChI=1S/C21H23ClN6/c1-28-12-10-17(11-13-28)24-20-18-4-2-3-5-19(18)25-21(26-20)27-23-14-15-6-8-16(22)9-7-15/h2-9,14,17H,10-13H2,1H3,(H2,24,25,26,27)/b23-14+
InChIKeyANKFPIOLJPBCNF-OEAKJJBVSA-N
XLogP4.24
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine (CID 66572571) is 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine is CN1CCC(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc3ccccc23)CC1.
What is the InChIKey of 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine?
The InChIKey is ANKFPIOLJPBCNF-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-28-12-10-17(11-13-28)24-20-18-4-2-3-5-19(18)25-21(26-20)27-23-14-15-6-8-16(22)9-7-15/h2-9,14,17H,10-13H2,1H3,(H2,24,25,26,27)/b23-14+.
What are the key properties of 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine?
2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine has a molecular weight of 394.91 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 66572571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).