3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one

C26H25BrN4O — CID 54080594

IUPAC3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one
SMILESCCN(CC)Cc1cccc(C=Cc2nc3ccccc3c(=O)n2-c2ccccc2Br)n1
InChIInChI=1S/C26H25BrN4O/c1-3-30(4-2)18-20-11-9-10-19(28-20)16-17-25-29-23-14-7-5-12-21(23)26(32)31(25)24-15-8-6-13-22(24)27/h5-17H,3-4,18H2,1-2H3
InChIKeyMMVADRAEMKGEIX-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.56
Rot. Bonds7

About 3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one

3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one (PubChem CID 54080594) has the molecular formula C26H25BrN4O and a molecular weight of 489.42 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one
PubChem CID54080594
Molecular FormulaC26H25BrN4O
Molecular Weight489.42 g/mol
Exact Mass488.12
IUPAC Name3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one
SMILESCCN(CC)Cc1cccc(C=Cc2nc3ccccc3c(=O)n2-c2ccccc2Br)n1
InChIInChI=1S/C26H25BrN4O/c1-3-30(4-2)18-20-11-9-10-19(28-20)16-17-25-29-23-14-7-5-12-21(23)26(32)31(25)24-15-8-6-13-22(24)27/h5-17H,3-4,18H2,1-2H3
InChIKeyMMVADRAEMKGEIX-UHFFFAOYSA-N
XLogP5.56
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one?
The IUPAC name of 3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one (CID 54080594) is 3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one is CCN(CC)Cc1cccc(C=Cc2nc3ccccc3c(=O)n2-c2ccccc2Br)n1.
What is the InChIKey of 3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one?
The InChIKey is MMVADRAEMKGEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O/c1-3-30(4-2)18-20-11-9-10-19(28-20)16-17-25-29-23-14-7-5-12-21(23)26(32)31(25)24-15-8-6-13-22(24)27/h5-17H,3-4,18H2,1-2H3.
What are the key properties of 3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one?
3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one has a molecular weight of 489.42 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one is sourced from PubChem (CID 54080594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).