4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

C25H30BrClN4 — CID 5285750

IUPAC4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(Br)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C25H30BrClN4/c1-4-31(5-2)16-6-7-18(3)28-25-22-14-13-21(27)17-23(22)29-24(30-25)15-10-19-8-11-20(26)12-9-19/h8-15,17-18H,4-7,16H2,1-3H3,(H,28,29,30)/b15-10+
InChIKeySDPFFPOZNWFUGT-XNTDXEJSSA-N
MW501.90 g/mol
LogP7.14
Rot. Bonds10

About 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 5285750) has the molecular formula C25H30BrClN4 and a molecular weight of 501.90 g/mol. Its IUPAC name is 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID5285750
Molecular FormulaC25H30BrClN4
Molecular Weight501.90 g/mol
Exact Mass500.13
IUPAC Name4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(Br)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C25H30BrClN4/c1-4-31(5-2)16-6-7-18(3)28-25-22-14-13-21(27)17-23(22)29-24(30-25)15-10-19-8-11-20(26)12-9-19/h8-15,17-18H,4-7,16H2,1-3H3,(H,28,29,30)/b15-10+
InChIKeySDPFFPOZNWFUGT-XNTDXEJSSA-N
XLogP7.14
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.90
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 5285750) is 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(Br)cc2)nc2cc(Cl)ccc12.
What is the InChIKey of 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is SDPFFPOZNWFUGT-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H30BrClN4/c1-4-31(5-2)16-6-7-18(3)28-25-22-14-13-21(27)17-23(22)29-24(30-25)15-10-19-8-11-20(26)12-9-19/h8-15,17-18H,4-7,16H2,1-3H3,(H,28,29,30)/b15-10+.
What are the key properties of 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 501.90 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 5285750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).