ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate

C15H22F2N4O4S — CID 146862698

IUPACethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NN(CC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F2N4O4S/c1-6-24-12(22)9-7-18-13(26-5)19-11(9)20-21(8-10(16)17)14(23)25-15(2,3)4/h7,10H,6,8H2,1-5H3,(H,18,19,20)
InChIKeySKYYMXBBBGJZOX-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.20
Rot. Bonds7

About ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 146862698) has the molecular formula C15H22F2N4O4S and a molecular weight of 392.43 g/mol. Its IUPAC name is ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID146862698
Molecular FormulaC15H22F2N4O4S
Molecular Weight392.43 g/mol
Exact Mass392.13
IUPAC Nameethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NN(CC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F2N4O4S/c1-6-24-12(22)9-7-18-13(26-5)19-11(9)20-21(8-10(16)17)14(23)25-15(2,3)4/h7,10H,6,8H2,1-5H3,(H,18,19,20)
InChIKeySKYYMXBBBGJZOX-UHFFFAOYSA-N
XLogP3.20
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

AP-1/NF-kappaB activation inhibitor 1
CID 44289488
ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-(methylthio)pyrimidine-5-carboxylate
CID 44289907
ethyl 4-(2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44289817
ethyl 4-(3,4-dimethyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44289831
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
Ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate
CID 138523071
ethyl 2-methylsulfanyl-4-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]pyrimidine-5-carboxylate
CID 138538170
ethyl 2-methylsulfanyl-4-[(2E)-2-(2,2,2-trifluoroethylidene)hydrazinyl]pyrimidine-5-carboxylate
CID 138538295
Ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 146862350

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate (CID 146862698) is ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NN(CC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is SKYYMXBBBGJZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O4S/c1-6-24-12(22)9-7-18-13(26-5)19-11(9)20-21(8-10(16)17)14(23)25-15(2,3)4/h7,10H,6,8H2,1-5H3,(H,18,19,20).
What are the key properties of ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 146862698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).