4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride

C25H32BrCl3N4 — CID 73385504

IUPAC4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
SMILESCCN(CC)CCCC(C)Nc1nc(C=Cc2ccc(Br)cc2)nc2cccc(Cl)c12.Cl.Cl
InChIInChI=1S/C25H30BrClN4.2ClH/c1-4-31(5-2)17-7-8-18(3)28-25-24-21(27)9-6-10-22(24)29-23(30-25)16-13-19-11-14-20(26)15-12-19;;/h6,9-16,18H,4-5,7-8,17H2,1-3H3,(H,28,29,30);2*1H
InChIKeySNGYZNQQSCWQME-UHFFFAOYSA-N
MW574.82 g/mol
LogP7.98
Rot. Bonds10

About 4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride

4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride (PubChem CID 73385504) has the molecular formula C25H32BrCl3N4 and a molecular weight of 574.82 g/mol. Its IUPAC name is 4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
PubChem CID73385504
Molecular FormulaC25H32BrCl3N4
Molecular Weight574.82 g/mol
Exact Mass572.09
IUPAC Name4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
SMILESCCN(CC)CCCC(C)Nc1nc(C=Cc2ccc(Br)cc2)nc2cccc(Cl)c12.Cl.Cl
InChIInChI=1S/C25H30BrClN4.2ClH/c1-4-31(5-2)17-7-8-18(3)28-25-24-21(27)9-6-10-22(24)29-23(30-25)16-13-19-11-14-20(26)15-12-19;;/h6,9-16,18H,4-5,7-8,17H2,1-3H3,(H,28,29,30);2*1H
InChIKeySNGYZNQQSCWQME-UHFFFAOYSA-N
XLogP7.98
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.82
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride (CID 73385504) is 4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride is CCN(CC)CCCC(C)Nc1nc(C=Cc2ccc(Br)cc2)nc2cccc(Cl)c12.Cl.Cl.
What is the InChIKey of 4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
The InChIKey is SNGYZNQQSCWQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrClN4.2ClH/c1-4-31(5-2)17-7-8-18(3)28-25-24-21(27)9-6-10-22(24)29-23(30-25)16-13-19-11-14-20(26)15-12-19;;/h6,9-16,18H,4-5,7-8,17H2,1-3H3,(H,28,29,30);2*1H.
What are the key properties of 4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride has a molecular weight of 574.82 g/mol, XLogP of 7.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 73385504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).