N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine

C22H23BrF2N4 — CID 121453110

IUPACN-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12
InChIInChI=1S/C22H23BrF2N4/c1-3-29(4-2)12-11-26-22-17-14-16(23)7-9-20(17)27-21(28-22)10-6-15-5-8-18(24)19(25)13-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,27,28)/b10-6+
InChIKeyUEHFSQQDXTYHPK-UXBLZVDNSA-N
MW461.35 g/mol
LogP5.59
Rot. Bonds8

About N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine

N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 121453110) has the molecular formula C22H23BrF2N4 and a molecular weight of 461.35 g/mol. Its IUPAC name is N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID121453110
Molecular FormulaC22H23BrF2N4
Molecular Weight461.35 g/mol
Exact Mass460.11
IUPAC NameN-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12
InChIInChI=1S/C22H23BrF2N4/c1-3-29(4-2)12-11-26-22-17-14-16(23)7-9-20(17)27-21(28-22)10-6-15-5-8-18(24)19(25)13-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,27,28)/b10-6+
InChIKeyUEHFSQQDXTYHPK-UXBLZVDNSA-N
XLogP5.59
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (CID 121453110) is N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12.
What is the InChIKey of N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is UEHFSQQDXTYHPK-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H23BrF2N4/c1-3-29(4-2)12-11-26-22-17-14-16(23)7-9-20(17)27-21(28-22)10-6-15-5-8-18(24)19(25)13-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,27,28)/b10-6+.
What are the key properties of N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 461.35 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 121453110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).