ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate

C11H12F5N3O2S — CID 90093715

IUPACethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F5N3O2S/c1-3-21-8(20)6-4-17-9(22-2)19-7(6)18-5-10(12,13)11(14,15)16/h4H,3,5H2,1-2H3,(H,17,18,19)
InChIKeyPYUFKYSJLRGFIP-UHFFFAOYSA-N
MW345.29 g/mol
LogP2.98
Rot. Bonds6

About ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate (PubChem CID 90093715) has the molecular formula C11H12F5N3O2S and a molecular weight of 345.29 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate
PubChem CID90093715
Molecular FormulaC11H12F5N3O2S
Molecular Weight345.29 g/mol
Exact Mass345.06
IUPAC Nameethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F5N3O2S/c1-3-21-8(20)6-4-17-9(22-2)19-7(6)18-5-10(12,13)11(14,15)16/h4H,3,5H2,1-2H3,(H,17,18,19)
InChIKeyPYUFKYSJLRGFIP-UHFFFAOYSA-N
XLogP2.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate (CID 90093715) is ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate?
The InChIKey is PYUFKYSJLRGFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N3O2S/c1-3-21-8(20)6-4-17-9(22-2)19-7(6)18-5-10(12,13)11(14,15)16/h4H,3,5H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate has a molecular weight of 345.29 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 90093715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).