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

C25H30BrClN4 — CID 42583237

IUPAC(4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Br)cc2)nc2cccc(Cl)c12
InChIInChI=1S/C25H30BrClN4/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)/b16-13+/t18-/m0/s1
InChIKeyWZOCQCUEULJXBF-QCUIPMNBSA-N
MW501.90 g/mol
LogP7.14
Rot. Bonds10

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

(4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 42583237) has the molecular formula C25H30BrClN4 and a molecular weight of 501.90 g/mol. Its IUPAC name is (4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name(4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID42583237
Molecular FormulaC25H30BrClN4
Molecular Weight501.90 g/mol
Exact Mass500.13
IUPAC Name(4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Br)cc2)nc2cccc(Cl)c12
InChIInChI=1S/C25H30BrClN4/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)/b16-13+/t18-/m0/s1
InChIKeyWZOCQCUEULJXBF-QCUIPMNBSA-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 (4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of (4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 42583237) is (4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for (4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for (4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Br)cc2)nc2cccc(Cl)c12.
What is the InChIKey of (4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is WZOCQCUEULJXBF-QCUIPMNBSA-N. The full InChI is InChI=1S/C25H30BrClN4/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)/b16-13+/t18-/m0/s1.
What are the key properties of (4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
(4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-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 (4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 42583237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).