ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate

C11H13F4N3O3 — CID 103477235

IUPACethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(COCC(F)(F)C(F)F)nc1N
InChIInChI=1S/C11H13F4N3O3/c1-2-21-9(19)6-3-17-7(18-8(6)16)4-20-5-11(14,15)10(12)13/h3,10H,2,4-5H2,1H3,(H2,16,17,18)
InChIKeyITSZMSVQBNJNDX-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.65
Rot. Bonds7

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

ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate (PubChem CID 103477235) has the molecular formula C11H13F4N3O3 and a molecular weight of 311.24 g/mol. Its IUPAC name is ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
PubChem CID103477235
Molecular FormulaC11H13F4N3O3
Molecular Weight311.24 g/mol
Exact Mass311.09
IUPAC Nameethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(COCC(F)(F)C(F)F)nc1N
InChIInChI=1S/C11H13F4N3O3/c1-2-21-9(19)6-3-17-7(18-8(6)16)4-20-5-11(14,15)10(12)13/h3,10H,2,4-5H2,1H3,(H2,16,17,18)
InChIKeyITSZMSVQBNJNDX-UHFFFAOYSA-N
XLogP1.65
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
CID 103476111
ethyl 4-amino-2-(ethoxymethyl)pyrimidine-5-carboxylate
CID 116646813
ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate
CID 103476114
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid
CID 103476099
4-amino-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxamide
CID 103477251
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
ethyl 4-amino-2-[(2-methoxyphenoxy)methyl]pyrimidine-5-carboxylate
CID 82168477
ethyl 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
CID 103473342
5-bromo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476292
ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
CID 102972374
ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate
CID 19622898

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate (CID 103477235) is ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(COCC(F)(F)C(F)F)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate?
The InChIKey is ITSZMSVQBNJNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N3O3/c1-2-21-9(19)6-3-17-7(18-8(6)16)4-20-5-11(14,15)10(12)13/h3,10H,2,4-5H2,1H3,(H2,16,17,18).
What are the key properties of ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate has a molecular weight of 311.24 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 103477235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).