9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one

C16H12N6OS — CID 15136146

IUPAC9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(-c2nn[nH]n2)cnc2c(CSc3ccccc3)cccn12
InChIInChI=1S/C16H12N6OS/c23-16-13(14-18-20-21-19-14)9-17-15-11(5-4-8-22(15)16)10-24-12-6-2-1-3-7-12/h1-9H,10H2,(H,18,19,20,21)
InChIKeyXICRXUWHIASLRO-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.17
Rot. Bonds4

About 9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one

9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 15136146) has the molecular formula C16H12N6OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID15136146
Molecular FormulaC16H12N6OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(-c2nn[nH]n2)cnc2c(CSc3ccccc3)cccn12
InChIInChI=1S/C16H12N6OS/c23-16-13(14-18-20-21-19-14)9-17-15-11(5-4-8-22(15)16)10-24-12-6-2-1-3-7-12/h1-9H,10H2,(H,18,19,20,21)
InChIKeyXICRXUWHIASLRO-UHFFFAOYSA-N
XLogP2.17
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one (CID 15136146) is 9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one is O=c1c(-c2nn[nH]n2)cnc2c(CSc3ccccc3)cccn12.
What is the InChIKey of 9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XICRXUWHIASLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS/c23-16-13(14-18-20-21-19-14)9-17-15-11(5-4-8-22(15)16)10-24-12-6-2-1-3-7-12/h1-9H,10H2,(H,18,19,20,21).
What are the key properties of 9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 336.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(phenylsulfanylmethyl)-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 15136146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).