7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C18H15BrN6O2S — CID 2553758

IUPAC7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H15BrN6O2S/c1-11-3-5-15(27-2)14(7-11)25-18(21-22-23-25)28-10-13-8-17(26)24-9-12(19)4-6-16(24)20-13/h3-9H,10H2,1-2H3
InChIKeyVXXJUFPHPXPMHL-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.04
Rot. Bonds5

About 7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 2553758) has the molecular formula C18H15BrN6O2S and a molecular weight of 459.33 g/mol. Its IUPAC name is 7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID2553758
Molecular FormulaC18H15BrN6O2S
Molecular Weight459.33 g/mol
Exact Mass458.02
IUPAC Name7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H15BrN6O2S/c1-11-3-5-15(27-2)14(7-11)25-18(21-22-23-25)28-10-13-8-17(26)24-9-12(19)4-6-16(24)20-13/h3-9H,10H2,1-2H3
InChIKeyVXXJUFPHPXPMHL-UHFFFAOYSA-N
XLogP3.04
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-methyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9407685
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210417
1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2632371
1-(2-methoxy-5-methylphenyl)-5-methylsulfanyltetrazole
CID 8897883
2-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216820
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46791066
2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 46368996
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846
2-[[5-(furan-3-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541849
2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541908
7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 166207339

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 2553758) is 7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of 7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VXXJUFPHPXPMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O2S/c1-11-3-5-15(27-2)14(7-11)25-18(21-22-23-25)28-10-13-8-17(26)24-9-12(19)4-6-16(24)20-13/h3-9H,10H2,1-2H3.
What are the key properties of 7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 459.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2553758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).