(4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

C26H32Br2N4O — CID 97292430

IUPAC(4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Br)cc2Br)nc2ccc(OC)cc12
InChIInChI=1S/C26H32Br2N4O/c1-5-32(6-2)15-7-8-18(3)29-26-22-17-21(33-4)12-13-24(22)30-25(31-26)14-10-19-9-11-20(27)16-23(19)28/h9-14,16-18H,5-8,15H2,1-4H3,(H,29,30,31)/b14-10+/t18-/m0/s1
InChIKeyYWPCLBUQOZWORF-MDNBWPLSSA-N
MW576.38 g/mol
LogP7.26
Rot. Bonds11

About (4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

(4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 97292430) has the molecular formula C26H32Br2N4O and a molecular weight of 576.38 g/mol. Its IUPAC name is (4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name(4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID97292430
Molecular FormulaC26H32Br2N4O
Molecular Weight576.38 g/mol
Exact Mass574.09
IUPAC Name(4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Br)cc2Br)nc2ccc(OC)cc12
InChIInChI=1S/C26H32Br2N4O/c1-5-32(6-2)15-7-8-18(3)29-26-22-17-21(33-4)12-13-24(22)30-25(31-26)14-10-19-9-11-20(27)16-23(19)28/h9-14,16-18H,5-8,15H2,1-4H3,(H,29,30,31)/b14-10+/t18-/m0/s1
InChIKeyYWPCLBUQOZWORF-MDNBWPLSSA-N
XLogP7.26
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.38
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of (4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 97292430) is (4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for (4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for (4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Br)cc2Br)nc2ccc(OC)cc12.
What is the InChIKey of (4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is YWPCLBUQOZWORF-MDNBWPLSSA-N. The full InChI is InChI=1S/C26H32Br2N4O/c1-5-32(6-2)15-7-8-18(3)29-26-22-17-21(33-4)12-13-24(22)30-25(31-26)14-10-19-9-11-20(27)16-23(19)28/h9-14,16-18H,5-8,15H2,1-4H3,(H,29,30,31)/b14-10+/t18-/m0/s1.
What are the key properties of (4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
(4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 576.38 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 97292430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).