ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate

C12H8F4N4O2S — CID 22001796

IUPACethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Sc2c(F)c(F)nc(F)c2F)nc1N
InChIInChI=1S/C12H8F4N4O2S/c1-2-22-11(21)4-3-18-12(20-10(4)17)23-7-5(13)8(15)19-9(16)6(7)14/h3H,2H2,1H3,(H2,17,18,20)
InChIKeyHVFKAKHVBHLUAT-UHFFFAOYSA-N
MW348.28 g/mol
LogP2.34
Rot. Bonds4

About ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate (PubChem CID 22001796) has the molecular formula C12H8F4N4O2S and a molecular weight of 348.28 g/mol. Its IUPAC name is ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
PubChem CID22001796
Molecular FormulaC12H8F4N4O2S
Molecular Weight348.28 g/mol
Exact Mass348.03
IUPAC Nameethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Sc2c(F)c(F)nc(F)c2F)nc1N
InChIInChI=1S/C12H8F4N4O2S/c1-2-22-11(21)4-3-18-12(20-10(4)17)23-7-5(13)8(15)19-9(16)6(7)14/h3H,2H2,1H3,(H2,17,18,20)
InChIKeyHVFKAKHVBHLUAT-UHFFFAOYSA-N
XLogP2.34
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate (CID 22001796) is ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Sc2c(F)c(F)nc(F)c2F)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
The InChIKey is HVFKAKHVBHLUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4O2S/c1-2-22-11(21)4-3-18-12(20-10(4)17)23-7-5(13)8(15)19-9(16)6(7)14/h3H,2H2,1H3,(H2,17,18,20).
What are the key properties of ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate has a molecular weight of 348.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 22001796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).