ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate

C10H11F3N4O2S — CID 138538295

IUPACethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N/N=C/C(F)(F)F
InChIInChI=1S/C10H11F3N4O2S/c1-3-19-8(18)6-4-14-9(20-2)16-7(6)17-15-5-10(11,12)13/h4-5H,3H2,1-2H3,(H,14,16,17)/b15-5+
InChIKeyROVNPHMVTANGKO-PJQLUOCWSA-N
MW308.29 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate (PubChem CID 138538295) has the molecular formula C10H11F3N4O2S and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate
PubChem CID138538295
Molecular FormulaC10H11F3N4O2S
Molecular Weight308.29 g/mol
Exact Mass308.06
IUPAC Nameethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N/N=C/C(F)(F)F
InChIInChI=1S/C10H11F3N4O2S/c1-3-19-8(18)6-4-14-9(20-2)16-7(6)17-15-5-10(11,12)13/h4-5H,3H2,1-2H3,(H,14,16,17)/b15-5+
InChIKeyROVNPHMVTANGKO-PJQLUOCWSA-N
XLogP2.34
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate (CID 138538295) is ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N/N=C/C(F)(F)F.
What is the InChIKey of ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate?
The InChIKey is ROVNPHMVTANGKO-PJQLUOCWSA-N. The full InChI is InChI=1S/C10H11F3N4O2S/c1-3-19-8(18)6-4-14-9(20-2)16-7(6)17-15-5-10(11,12)13/h4-5H,3H2,1-2H3,(H,14,16,17)/b15-5+.
What are the key properties of ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 138538295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).