7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C24H19BrN4OS — CID 16526344

IUPAC7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nc3ccccc3n2CCc2ccccc2)nc2ccc(Br)cn12
InChIInChI=1S/C24H19BrN4OS/c25-18-10-11-22-26-19(14-23(30)29(22)15-18)16-31-24-27-20-8-4-5-9-21(20)28(24)13-12-17-6-2-1-3-7-17/h1-11,14-15H,12-13,16H2
InChIKeyJGTILZUODIEZGY-UHFFFAOYSA-N
MW491.41 g/mol
LogP5.34
Rot. Bonds6

About 7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 16526344) has the molecular formula C24H19BrN4OS and a molecular weight of 491.41 g/mol. Its IUPAC name is 7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID16526344
Molecular FormulaC24H19BrN4OS
Molecular Weight491.41 g/mol
Exact Mass490.05
IUPAC Name7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nc3ccccc3n2CCc2ccccc2)nc2ccc(Br)cn12
InChIInChI=1S/C24H19BrN4OS/c25-18-10-11-22-26-19(14-23(30)29(22)15-18)16-31-24-27-20-8-4-5-9-21(20)28(24)13-12-17-6-2-1-3-7-17/h1-11,14-15H,12-13,16H2
InChIKeyJGTILZUODIEZGY-UHFFFAOYSA-N
XLogP5.34
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 16526344) is 7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2nc3ccccc3n2CCc2ccccc2)nc2ccc(Br)cn12.
What is the InChIKey of 7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JGTILZUODIEZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4OS/c25-18-10-11-22-26-19(14-23(30)29(22)15-18)16-31-24-27-20-8-4-5-9-21(20)28(24)13-12-17-6-2-1-3-7-17/h1-11,14-15H,12-13,16H2.
What are the key properties of 7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 491.41 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16526344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).