N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride

C21H25Cl3N4 — CID 69150434

IUPACN'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride
SMILESCl.Cl.NCCCCCNc1nc(C=Cc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C21H23ClN4.2ClH/c22-17-11-8-16(9-12-17)10-13-20-25-19-7-3-2-6-18(19)21(26-20)24-15-5-1-4-14-23;;/h2-3,6-13H,1,4-5,14-15,23H2,(H,24,25,26);2*1H
InChIKeyNVERYRKSFYMVCL-UHFFFAOYSA-N
MW439.82 g/mol
LogP5.84
Rot. Bonds8

About N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride

N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride (PubChem CID 69150434) has the molecular formula C21H25Cl3N4 and a molecular weight of 439.82 g/mol. Its IUPAC name is N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride
PubChem CID69150434
Molecular FormulaC21H25Cl3N4
Molecular Weight439.82 g/mol
Exact Mass438.11
IUPAC NameN'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride
SMILESCl.Cl.NCCCCCNc1nc(C=Cc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C21H23ClN4.2ClH/c22-17-11-8-16(9-12-17)10-13-20-25-19-7-3-2-6-18(19)21(26-20)24-15-5-1-4-14-23;;/h2-3,6-13H,1,4-5,14-15,23H2,(H,24,25,26);2*1H
InChIKeyNVERYRKSFYMVCL-UHFFFAOYSA-N
XLogP5.84
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 55.84
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'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride?
The IUPAC name of N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride (CID 69150434) is N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride.
What is the SMILES notation for N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride?
The canonical SMILES for N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride is Cl.Cl.NCCCCCNc1nc(C=Cc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride?
The InChIKey is NVERYRKSFYMVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4.2ClH/c22-17-11-8-16(9-12-17)10-13-20-25-19-7-3-2-6-18(19)21(26-20)24-15-5-1-4-14-23;;/h2-3,6-13H,1,4-5,14-15,23H2,(H,24,25,26);2*1H.
What are the key properties of N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride?
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride has a molecular weight of 439.82 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride is sourced from PubChem (CID 69150434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).