ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate

C11H14F3N3O2 — CID 118599275

IUPACethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1NC(C)C
InChIInChI=1S/C11H14F3N3O2/c1-4-19-9(18)7-5-15-10(11(12,13)14)17-8(7)16-6(2)3/h5-6H,4H2,1-3H3,(H,15,16,17)
InChIKeyGNDJMDPJFJHHPG-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.49
Rot. Bonds4

About ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 118599275) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID118599275
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Nameethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1NC(C)C
InChIInChI=1S/C11H14F3N3O2/c1-4-19-9(18)7-5-15-10(11(12,13)14)17-8(7)16-6(2)3/h5-6H,4H2,1-3H3,(H,15,16,17)
InChIKeyGNDJMDPJFJHHPG-UHFFFAOYSA-N
XLogP2.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 118599275) is ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1NC(C)C.
What is the InChIKey of ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is GNDJMDPJFJHHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-4-19-9(18)7-5-15-10(11(12,13)14)17-8(7)16-6(2)3/h5-6H,4H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 277.25 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 118599275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).