ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate

C11H14F3N3O3 — CID 103151374

IUPACethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CCOCC(F)(F)F)nc1N
InChIInChI=1S/C11H14F3N3O3/c1-2-20-10(18)7-5-16-8(17-9(7)15)3-4-19-6-11(12,13)14/h5H,2-4,6H2,1H3,(H2,15,16,17)
InChIKeyZMQJCOBJUJDDHD-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.36
Rot. Bonds6

About ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate (PubChem CID 103151374) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
PubChem CID103151374
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Nameethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CCOCC(F)(F)F)nc1N
InChIInChI=1S/C11H14F3N3O3/c1-2-20-10(18)7-5-16-8(17-9(7)15)3-4-19-6-11(12,13)14/h5H,2-4,6H2,1H3,(H2,15,16,17)
InChIKeyZMQJCOBJUJDDHD-UHFFFAOYSA-N
XLogP1.36
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
CID 222666
Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Amino-2-methylpyrimidine-5-carboxylic acid
CID 345536
4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 97414
Ethyl 5-pyrimidinecarboxylate
CID 4223810
Ethyl 2,4-diaminopyrimidine-5-carboxylate
CID 222669
Ethyl 2-aminopyrimidine-5-carboxylate
CID 295889
Methyl pyrimidine-5-carboxylate
CID 253902
Ethyl 4-amino-2-(aziridin-1-yl)pyrimidine-5-carboxylate
CID 248642
4-Amino-2-(butylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 3142724
AP-1/NF-kappaB activation inhibitor 1
CID 44289488
Methyl 2-[4-amino-5-(ethoxycarbonyl)pyrimidin-2-ylthio]acetate
CID 939519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate (CID 103151374) is ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CCOCC(F)(F)F)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The InChIKey is ZMQJCOBJUJDDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-2-20-10(18)7-5-16-8(17-9(7)15)3-4-19-6-11(12,13)14/h5H,2-4,6H2,1H3,(H2,15,16,17).
What are the key properties of ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate has a molecular weight of 293.25 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 103151374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).