6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine

C12H9N3O2S — CID 133407550

IUPAC6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine
SMILESCc1cc2c(Oc3cccc[n+]3[O-])ncnc2s1
InChIInChI=1S/C12H9N3O2S/c1-8-6-9-11(13-7-14-12(9)18-8)17-10-4-2-3-5-15(10)16/h2-7H,1H3
InChIKeyCYWVCRRYOFDKMJ-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.43
Rot. Bonds2

About 6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine

6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine (PubChem CID 133407550) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine
PubChem CID133407550
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine
SMILESCc1cc2c(Oc3cccc[n+]3[O-])ncnc2s1
InChIInChI=1S/C12H9N3O2S/c1-8-6-9-11(13-7-14-12(9)18-8)17-10-4-2-3-5-15(10)16/h2-7H,1H3
InChIKeyCYWVCRRYOFDKMJ-UHFFFAOYSA-N
XLogP2.43
TPSA61.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethoxyphenoxy)-6-methylthieno[2,3-d]pyrimidine
CID 133407602
2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine
CID 133425075
6-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine
CID 20963306
6-methyl-4-(5-methyl-2-nitrophenoxy)thieno[2,3-d]pyrimidine
CID 133407813
4-(6-methylthieno[2,3-d]pyrimidin-4-yl)oxybenzoic acid
CID 63616892
3-(6-methylthieno[2,3-d]pyrimidin-4-yl)oxybenzamide
CID 133409231
4-(2,3-dihydro-1H-inden-5-yloxy)-6-methylthieno[2,3-d]pyrimidine
CID 133407372
1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium
CID 140976101
4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine
CID 133498802
5-bromo-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)oxybenzoic acid
CID 107730175
4-(6-methylthieno[2,3-d]pyrimidin-4-yl)oxythiophene-2-carboxylic acid
CID 66436488
4-(6-methylthieno[2,3-d]pyrimidin-4-yl)oxycyclohexan-1-amine
CID 63617901

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine?
The IUPAC name of 6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine (CID 133407550) is 6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine?
The canonical SMILES for 6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine is Cc1cc2c(Oc3cccc[n+]3[O-])ncnc2s1.
What is the InChIKey of 6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine?
The InChIKey is CYWVCRRYOFDKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-8-6-9-11(13-7-14-12(9)18-8)17-10-4-2-3-5-15(10)16/h2-7H,1H3.
What are the key properties of 6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine?
6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine has a molecular weight of 259.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine is sourced from PubChem (CID 133407550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).