N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine

C20H20Cl2N4 — CID 121402528

IUPACN'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCc1ccc(/C=C/c2nc(NCCCN)c3ccc(Cl)cc3n2)cc1Cl
InChIInChI=1S/C20H20Cl2N4/c1-13-3-4-14(11-17(13)22)5-8-19-25-18-12-15(21)6-7-16(18)20(26-19)24-10-2-9-23/h3-8,11-12H,2,9-10,23H2,1H3,(H,24,25,26)/b8-5+
InChIKeyGAPMJWHARBMEJF-VMPITWQZSA-N
MW387.31 g/mol
LogP5.18
Rot. Bonds6

About N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine

N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 121402528) has the molecular formula C20H20Cl2N4 and a molecular weight of 387.31 g/mol. Its IUPAC name is N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID121402528
Molecular FormulaC20H20Cl2N4
Molecular Weight387.31 g/mol
Exact Mass386.11
IUPAC NameN'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCc1ccc(/C=C/c2nc(NCCCN)c3ccc(Cl)cc3n2)cc1Cl
InChIInChI=1S/C20H20Cl2N4/c1-13-3-4-14(11-17(13)22)5-8-19-25-18-12-15(21)6-7-16(18)20(26-19)24-10-2-9-23/h3-8,11-12H,2,9-10,23H2,1H3,(H,24,25,26)/b8-5+
InChIKeyGAPMJWHARBMEJF-VMPITWQZSA-N
XLogP5.18
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine (CID 121402528) is N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine is Cc1ccc(/C=C/c2nc(NCCCN)c3ccc(Cl)cc3n2)cc1Cl.
What is the InChIKey of N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is GAPMJWHARBMEJF-VMPITWQZSA-N. The full InChI is InChI=1S/C20H20Cl2N4/c1-13-3-4-14(11-17(13)22)5-8-19-25-18-12-15(21)6-7-16(18)20(26-19)24-10-2-9-23/h3-8,11-12H,2,9-10,23H2,1H3,(H,24,25,26)/b8-5+.
What are the key properties of N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 387.31 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 121402528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).