7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one

C13H9BrN4OS — CID 2715427

IUPAC7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2ncccn2)nc2ccc(Br)cn12
InChIInChI=1S/C13H9BrN4OS/c14-9-2-3-11-17-10(6-12(19)18(11)7-9)8-20-13-15-4-1-5-16-13/h1-7H,8H2
InChIKeyJVTCPSAGZVGJNU-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.54
Rot. Bonds3

About 7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 2715427) has the molecular formula C13H9BrN4OS and a molecular weight of 349.21 g/mol. Its IUPAC name is 7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID2715427
Molecular FormulaC13H9BrN4OS
Molecular Weight349.21 g/mol
Exact Mass347.97
IUPAC Name7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2ncccn2)nc2ccc(Br)cn12
InChIInChI=1S/C13H9BrN4OS/c14-9-2-3-11-17-10(6-12(19)18(11)7-9)8-20-13-15-4-1-5-16-13/h1-7H,8H2
InChIKeyJVTCPSAGZVGJNU-UHFFFAOYSA-N
XLogP2.54
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one (CID 2715427) is 7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2ncccn2)nc2ccc(Br)cn12.
What is the InChIKey of 7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JVTCPSAGZVGJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4OS/c14-9-2-3-11-17-10(6-12(19)18(11)7-9)8-20-13-15-4-1-5-16-13/h1-7H,8H2.
What are the key properties of 7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 349.21 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2715427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).