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

C12H7F4N3O2S — CID 22001799

IUPACethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Sc2c(F)c(F)nc(F)c2F)nc1
InChIInChI=1S/C12H7F4N3O2S/c1-2-21-11(20)5-3-17-12(18-4-5)22-8-6(13)9(15)19-10(16)7(8)14/h3-4H,2H2,1H3
InChIKeyKYPJNYNMCXOFPO-UHFFFAOYSA-N
MW333.27 g/mol
LogP2.76
Rot. Bonds4

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

ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate (PubChem CID 22001799) has the molecular formula C12H7F4N3O2S and a molecular weight of 333.27 g/mol. Its IUPAC name is ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
PubChem CID22001799
Molecular FormulaC12H7F4N3O2S
Molecular Weight333.27 g/mol
Exact Mass333.02
IUPAC Nameethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Sc2c(F)c(F)nc(F)c2F)nc1
InChIInChI=1S/C12H7F4N3O2S/c1-2-21-11(20)5-3-17-12(18-4-5)22-8-6(13)9(15)19-10(16)7(8)14/h3-4H,2H2,1H3
InChIKeyKYPJNYNMCXOFPO-UHFFFAOYSA-N
XLogP2.76
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808194
Cyclopropylmethyl 2-(2-pyridinylthio)-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2808257
Ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
CID 22001796
4-Amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
CID 22001931
2-[(2,3,5,6-Tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
CID 22001935
4-(2,6-Difluoro-phenylamino)-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 24794484
2-[(2,3,5-Trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
CID 154449455
Ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate
CID 10826196
Ethyl 4-[(4-fluorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 1484743
Ethyl 4-amino-2-[(5-fluoro-3-pyridinyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 105570053
Methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate
CID 114214961
Ethyl 2-(methylsulfanyl)-4-(2-pyridinylsulfanyl)-5-pyrimidinecarboxylate
CID 56696563

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate (CID 22001799) is ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Sc2c(F)c(F)nc(F)c2F)nc1.
What is the InChIKey of ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
The InChIKey is KYPJNYNMCXOFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O2S/c1-2-21-11(20)5-3-17-12(18-4-5)22-8-6(13)9(15)19-10(16)7(8)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate has a molecular weight of 333.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 22001799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).