methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C12H16N2O2S — CID 24702254

IUPACmethyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C2CCCC2)nc1=S
InChIInChI=1S/C12H16N2O2S/c1-7-9(12(15)16-2)11(17)14-10(13-7)8-5-3-4-6-8/h8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyOYBNGGDEBZWBTR-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.89
Rot. Bonds2

About methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 24702254) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID24702254
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C2CCCC2)nc1=S
InChIInChI=1S/C12H16N2O2S/c1-7-9(12(15)16-2)11(17)14-10(13-7)8-5-3-4-6-8/h8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyOYBNGGDEBZWBTR-UHFFFAOYSA-N
XLogP2.89
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-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 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 24702254) is methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c(C)[nH]c(C2CCCC2)nc1=S.
What is the InChIKey of methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is OYBNGGDEBZWBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-7-9(12(15)16-2)11(17)14-10(13-7)8-5-3-4-6-8/h8H,3-6H2,1-2H3,(H,13,14,17).
What are the key properties of methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 252.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24702254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).