methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate

C10H12N6O4S — CID 115354877

IUPACmethyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1Sc1nc(OC)cc(OC)n1
InChIInChI=1S/C10H12N6O4S/c1-18-6-4-7(19-2)12-9(11-6)21-10-13-14-15-16(10)5-8(17)20-3/h4H,5H2,1-3H3
InChIKeyVUSAFKPQVWPHGQ-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.20
Rot. Bonds6

About methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate

methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate (PubChem CID 115354877) has the molecular formula C10H12N6O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate
PubChem CID115354877
Molecular FormulaC10H12N6O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Namemethyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1Sc1nc(OC)cc(OC)n1
InChIInChI=1S/C10H12N6O4S/c1-18-6-4-7(19-2)12-9(11-6)21-10-13-14-15-16(10)5-8(17)20-3/h4H,5H2,1-3H3
InChIKeyVUSAFKPQVWPHGQ-UHFFFAOYSA-N
XLogP-0.20
TPSA114.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate
CID 79399591
methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 104776625
4-chloro-6-methoxy-2-(1-methyltetrazol-5-yl)sulfanylpyrimidine
CID 89206264
methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 81141370
methyl 2-(5-pyrazolo[1,5-a]pyrazin-4-ylsulfanyltetrazol-1-yl)acetate
CID 104730112
methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate
CID 106449589
methyl 2-[5-[(5-bromo-3-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 104796026
methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate
CID 114491446
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
CID 114332953
methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate
CID 22400939
methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 107878500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate (CID 115354877) is methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate is COC(=O)Cn1nnnc1Sc1nc(OC)cc(OC)n1.
What is the InChIKey of methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate?
The InChIKey is VUSAFKPQVWPHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4S/c1-18-6-4-7(19-2)12-9(11-6)21-10-13-14-15-16(10)5-8(17)20-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate?
methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate has a molecular weight of 312.31 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate is sourced from PubChem (CID 115354877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).