methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate

C8H10N2O3S — CID 106477619

IUPACmethyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate
SMILESCOCc1cc(=S)nc(C(=O)OC)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-12-4-5-3-6(14)10-7(9-5)8(11)13-2/h3H,4H2,1-2H3,(H,9,10,14)
InChIKeyXPMDIXFQLJZMMG-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.07
Rot. Bonds3

About methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate

methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate (PubChem CID 106477619) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate
PubChem CID106477619
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Namemethyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate
SMILESCOCc1cc(=S)nc(C(=O)OC)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-12-4-5-3-6(14)10-7(9-5)8(11)13-2/h3H,4H2,1-2H3,(H,9,10,14)
InChIKeyXPMDIXFQLJZMMG-UHFFFAOYSA-N
XLogP1.07
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate?
The IUPAC name of methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate (CID 106477619) is methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate?
The canonical SMILES for methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate is COCc1cc(=S)nc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate?
The InChIKey is XPMDIXFQLJZMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-12-4-5-3-6(14)10-7(9-5)8(11)13-2/h3H,4H2,1-2H3,(H,9,10,14).
What are the key properties of methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate?
methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate has a molecular weight of 214.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 106477619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).