2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C18H16N6OS — CID 51210417

IUPAC2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(-n2nnnc2SCc2cc(=O)n3ccccc3n2)c(C)c1
InChIInChI=1S/C18H16N6OS/c1-12-6-7-15(13(2)9-12)24-18(20-21-22-24)26-11-14-10-17(25)23-8-4-3-5-16(23)19-14/h3-10H,11H2,1-2H3
InChIKeyDPTGKOWFVUOTAD-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.58
Rot. Bonds4

About 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 51210417) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID51210417
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(-n2nnnc2SCc2cc(=O)n3ccccc3n2)c(C)c1
InChIInChI=1S/C18H16N6OS/c1-12-6-7-15(13(2)9-12)24-18(20-21-22-24)26-11-14-10-17(25)23-8-4-3-5-16(23)19-14/h3-10H,11H2,1-2H3
InChIKeyDPTGKOWFVUOTAD-UHFFFAOYSA-N
XLogP2.58
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216820
7-methyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9407685
7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2553758
4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7674118
1-(2,4-dimethylphenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 7352304
5-[(2-chlorophenyl)methylsulfanyl]-1-(2,4-dimethylphenyl)tetrazole
CID 696926
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8916555
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210410
3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130602
5-[(4-chlorophenyl)methylsulfanyl]-1-(2,4-dimethylphenyl)tetrazole
CID 2485632
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8691771
1-(2,4-dimethylphenyl)-5-[(2S)-2-methylbutyl]sulfanyltetrazole
CID 97222986

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 51210417) is 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc(-n2nnnc2SCc2cc(=O)n3ccccc3n2)c(C)c1.
What is the InChIKey of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DPTGKOWFVUOTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-12-6-7-15(13(2)9-12)24-18(20-21-22-24)26-11-14-10-17(25)23-8-4-3-5-16(23)19-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 364.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51210417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).