ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate

C11H13F3N4O2S — CID 138538170

IUPACethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N/N=C(\C)C(F)(F)F
InChIInChI=1S/C11H13F3N4O2S/c1-4-20-9(19)7-5-15-10(21-3)16-8(7)18-17-6(2)11(12,13)14/h5H,4H2,1-3H3,(H,15,16,18)/b17-6+
InChIKeyRTJUQPGZEJSERH-UBKPWBPPSA-N
MW322.31 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate (PubChem CID 138538170) has the molecular formula C11H13F3N4O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate
PubChem CID138538170
Molecular FormulaC11H13F3N4O2S
Molecular Weight322.31 g/mol
Exact Mass322.07
IUPAC Nameethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N/N=C(\C)C(F)(F)F
InChIInChI=1S/C11H13F3N4O2S/c1-4-20-9(19)7-5-15-10(21-3)16-8(7)18-17-6(2)11(12,13)14/h5H,4H2,1-3H3,(H,15,16,18)/b17-6+
InChIKeyRTJUQPGZEJSERH-UBKPWBPPSA-N
XLogP2.73
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.73
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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Related Compounds

5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
CID 222666
4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 97414
4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 1613267
ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-(methylthio)pyrimidine-5-carboxylate
CID 44289907
Methyl 2-[4-amino-5-(ethoxycarbonyl)pyrimidin-2-ylthio]acetate
CID 939519
Ethyl 7-Amino-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2774832
Ethyl 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 295697
Ethyl 4-hydrazinopyrimidine-5-carboxylate
CID 21220648
Ethyl 4-hydrazino-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2781895
Ethyl 2-(methylthio)-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate
CID 90093715
Ethyl 4-((2,2-difluoroethyl)amino)-2-(methylthio)pyrimidine-5-carboxylate
CID 126540327
Ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate
CID 138522937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate (CID 138538170) is ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N/N=C(\C)C(F)(F)F.
What is the InChIKey of ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate?
The InChIKey is RTJUQPGZEJSERH-UBKPWBPPSA-N. The full InChI is InChI=1S/C11H13F3N4O2S/c1-4-20-9(19)7-5-15-10(21-3)16-8(7)18-17-6(2)11(12,13)14/h5H,4H2,1-3H3,(H,15,16,18)/b17-6+.
What are the key properties of ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate has a molecular weight of 322.31 g/mol, XLogP of 2.73, 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-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 138538170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).