2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C18H16N6O2S — CID 8895594

IUPAC2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-n2nnnc2SCc2cc(=O)n3cccc(C)c3n2)cc1
InChIInChI=1S/C18H16N6O2S/c1-12-4-3-9-23-16(25)10-13(19-17(12)23)11-27-18-20-21-22-24(18)14-5-7-15(26-2)8-6-14/h3-10H,11H2,1-2H3
InChIKeyQWVHIPOKQBPMNL-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.28
Rot. Bonds5

About 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 8895594) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID8895594
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-n2nnnc2SCc2cc(=O)n3cccc(C)c3n2)cc1
InChIInChI=1S/C18H16N6O2S/c1-12-4-3-9-23-16(25)10-13(19-17(12)23)11-27-18-20-21-22-24(18)14-5-7-15(26-2)8-6-14/h3-10H,11H2,1-2H3
InChIKeyQWVHIPOKQBPMNL-UHFFFAOYSA-N
XLogP2.28
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805081
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51173951
7-methyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9407685
2-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216820
8-methyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 40663459
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46695280
7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415936
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210417
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51173880
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
9-methyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46805754
2-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 24626686

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 8895594) is 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is COc1ccc(-n2nnnc2SCc2cc(=O)n3cccc(C)c3n2)cc1.
What is the InChIKey of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QWVHIPOKQBPMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-12-4-3-9-23-16(25)10-13(19-17(12)23)11-27-18-20-21-22-24(18)14-5-7-15(26-2)8-6-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 380.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8895594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).