methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C12H16N2O3S — CID 81330245

IUPACmethyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C2CCC(C)O2)nc1=S
InChIInChI=1S/C12H16N2O3S/c1-6-4-5-8(17-6)10-13-7(2)9(11(18)14-10)12(15)16-3/h6,8H,4-5H2,1-3H3,(H,13,14,18)
InChIKeyLBCBBQPOFOONCJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.47
Rot. Bonds2

About methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 81330245) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID81330245
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C2CCC(C)O2)nc1=S
InChIInChI=1S/C12H16N2O3S/c1-6-4-5-8(17-6)10-13-7(2)9(11(18)14-10)12(15)16-3/h6,8H,4-5H2,1-3H3,(H,13,14,18)
InChIKeyLBCBBQPOFOONCJ-UHFFFAOYSA-N
XLogP2.47
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 81330245) is methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c(C)[nH]c(C2CCC(C)O2)nc1=S.
What is the InChIKey of methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is LBCBBQPOFOONCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-6-4-5-8(17-6)10-13-7(2)9(11(18)14-10)12(15)16-3/h6,8H,4-5H2,1-3H3,(H,13,14,18).
What are the key properties of methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 81330245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).