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

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

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Related Compounds

2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 45105163
2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 3503287
7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 62000512
7-methyl-2-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46814093
2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16505797
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-phenylethyl)pyrido[2,3-d]pyrimidin-4-one
CID 20879246
7-bromo-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4811986
7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16507504
N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide
CID 5097573
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
6-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3248213

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).