ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate

C16H23FN4O4S — CID 146862350

IUPACethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESC=C(F)CN(Nc1nc(SC)ncc1C(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23FN4O4S/c1-7-24-13(22)11-8-18-14(26-6)19-12(11)20-21(9-10(2)17)15(23)25-16(3,4)5/h8H,2,7,9H2,1,3-6H3,(H,18,19,20)
InChIKeySKXDPPYNAPZOJO-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.42
Rot. Bonds7

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

ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 146862350) has the molecular formula C16H23FN4O4S and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID146862350
Molecular FormulaC16H23FN4O4S
Molecular Weight386.45 g/mol
Exact Mass386.14
IUPAC Nameethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESC=C(F)CN(Nc1nc(SC)ncc1C(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23FN4O4S/c1-7-24-13(22)11-8-18-14(26-6)19-12(11)20-21(9-10(2)17)15(23)25-16(3,4)5/h8H,2,7,9H2,1,3-6H3,(H,18,19,20)
InChIKeySKXDPPYNAPZOJO-UHFFFAOYSA-N
XLogP3.42
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate (CID 146862350) is ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate is C=C(F)CN(Nc1nc(SC)ncc1C(=O)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is SKXDPPYNAPZOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O4S/c1-7-24-13(22)11-8-18-14(26-6)19-12(11)20-21(9-10(2)17)15(23)25-16(3,4)5/h8H,2,7,9H2,1,3-6H3,(H,18,19,20).
What are the key properties of ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[2-(2-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.42, 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-fluoroprop-2-enyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 146862350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).