methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate

C8H8F3N3O2 — CID 66285823

IUPACmethyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC(F)(F)F)n1
InChIInChI=1S/C8H8F3N3O2/c1-16-7(15)6-12-3-2-5(14-6)13-4-8(9,10)11/h2-3H,4H2,1H3,(H,12,13,14)
InChIKeyWZWXQSLLWRJLHO-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.24
Rot. Bonds3

About methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate

methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate (PubChem CID 66285823) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate
PubChem CID66285823
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Namemethyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC(F)(F)F)n1
InChIInChI=1S/C8H8F3N3O2/c1-16-7(15)6-12-3-2-5(14-6)13-4-8(9,10)11/h2-3H,4H2,1H3,(H,12,13,14)
InChIKeyWZWXQSLLWRJLHO-UHFFFAOYSA-N
XLogP1.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate (CID 66285823) is methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate is COC(=O)c1nccc(NCC(F)(F)F)n1.
What is the InChIKey of methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate?
The InChIKey is WZWXQSLLWRJLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c1-16-7(15)6-12-3-2-5(14-6)13-4-8(9,10)11/h2-3H,4H2,1H3,(H,12,13,14).
What are the key properties of methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate?
methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate has a molecular weight of 235.16 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate is sourced from PubChem (CID 66285823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).