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

C10H10F5N3O2 — CID 90092822

IUPACethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1NCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F5N3O2/c1-2-20-8(19)6-3-16-5-18-7(6)17-4-9(11,12)10(13,14)15/h3,5H,2,4H2,1H3,(H,16,17,18)
InChIKeyCEUBMHYFRKROMS-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.26
Rot. Bonds5

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

ethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate (PubChem CID 90092822) has the molecular formula C10H10F5N3O2 and a molecular weight of 299.20 g/mol. Its IUPAC name is ethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate
PubChem CID90092822
Molecular FormulaC10H10F5N3O2
Molecular Weight299.20 g/mol
Exact Mass299.07
IUPAC Nameethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1NCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F5N3O2/c1-2-20-8(19)6-3-16-5-18-7(6)17-4-9(11,12)10(13,14)15/h3,5H,2,4H2,1H3,(H,16,17,18)
InChIKeyCEUBMHYFRKROMS-UHFFFAOYSA-N
XLogP2.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate (CID 90092822) is ethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1NCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate?
The InChIKey is CEUBMHYFRKROMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5N3O2/c1-2-20-8(19)6-3-16-5-18-7(6)17-4-9(11,12)10(13,14)15/h3,5H,2,4H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate?
ethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate has a molecular weight of 299.20 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2,3,3,3-pentafluoropropylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 90092822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).