ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate

C13H17F3N2O3 — CID 103476114

IUPACethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(COCC(F)(F)F)nc1C(C)C
InChIInChI=1S/C13H17F3N2O3/c1-4-21-12(19)9-5-17-10(18-11(9)8(2)3)6-20-7-13(14,15)16/h5,8H,4,6-7H2,1-3H3
InChIKeyRHZWGRZELGJKND-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.86
Rot. Bonds6

About ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate

ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate (PubChem CID 103476114) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate
PubChem CID103476114
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Nameethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(COCC(F)(F)F)nc1C(C)C
InChIInChI=1S/C13H17F3N2O3/c1-4-21-12(19)9-5-17-10(18-11(9)8(2)3)6-20-7-13(14,15)16/h5,8H,4,6-7H2,1-3H3
InChIKeyRHZWGRZELGJKND-UHFFFAOYSA-N
XLogP2.86
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
CID 103477235
ethyl 4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
CID 103476111
ethyl 2,4-di(propan-2-yl)pyrimidine-5-carboxylate
CID 22831820
ethyl 4-amino-2-(ethoxymethyl)pyrimidine-5-carboxylate
CID 116646813
ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 138991320
ethyl 2-(3-methoxypentan-3-yl)-4-propan-2-ylpyrimidine-5-carboxylate
CID 102972953
(1R)-1-[4-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-5-yl]ethanamine
CID 103476596
2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 103476098
ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
CID 102972374
ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 167799212
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate
CID 102972902

Frequently Asked Questions

What is the IUPAC name of ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate (CID 103476114) is ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(COCC(F)(F)F)nc1C(C)C.
What is the InChIKey of ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate?
The InChIKey is RHZWGRZELGJKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-4-21-12(19)9-5-17-10(18-11(9)8(2)3)6-20-7-13(14,15)16/h5,8H,4,6-7H2,1-3H3.
What are the key properties of ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate?
ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate has a molecular weight of 306.28 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 103476114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).