2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

C12H16N2O2S — CID 106482583

IUPAC2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(c2nc(=S)c3c([nH]2)CCOC3)CCCO1
InChIInChI=1S/C12H16N2O2S/c1-12(4-2-5-16-12)11-13-9-3-6-15-7-8(9)10(17)14-11/h2-7H2,1H3,(H,13,14,17)
InChIKeyRLAOCBYMSGBDFA-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.24
Rot. Bonds1

About 2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 106482583) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID106482583
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(c2nc(=S)c3c([nH]2)CCOC3)CCCO1
InChIInChI=1S/C12H16N2O2S/c1-12(4-2-5-16-12)11-13-9-3-6-15-7-8(9)10(17)14-11/h2-7H2,1H3,(H,13,14,17)
InChIKeyRLAOCBYMSGBDFA-UHFFFAOYSA-N
XLogP2.24
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478635
5,6-dimethyl-2-(2-methyloxolan-2-yl)-1H-pyrimidine-4-thione
CID 106476782
2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482383
2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482412
2-(2,2-dimethylpropyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482574
5-ethyl-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106476858
2-(4-methylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482378
2-[2-(dimethylamino)ethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482498
3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
CID 115038651
2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482539
2-(4-propan-2-ylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482517
2-(2-methylpyrimidin-4-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482470

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (CID 106482583) is 2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is CC1(c2nc(=S)c3c([nH]2)CCOC3)CCCO1.
What is the InChIKey of 2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is RLAOCBYMSGBDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(4-2-5-16-12)11-13-9-3-6-15-7-8(9)10(17)14-11/h2-7H2,1H3,(H,13,14,17).
What are the key properties of 2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 252.34 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).