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

C10H10ClF3N2O3 — CID 114213751

IUPACmethyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCOCC(F)(F)F)nc1Cl
InChIInChI=1S/C10H10ClF3N2O3/c1-18-9(17)6-4-15-7(16-8(6)11)2-3-19-5-10(12,13)14/h4H,2-3,5H2,1H3
InChIKeyKJXLOGGCSXBAFK-UHFFFAOYSA-N
MW298.65 g/mol
LogP2.04
Rot. Bonds5

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

methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate (PubChem CID 114213751) has the molecular formula C10H10ClF3N2O3 and a molecular weight of 298.65 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
PubChem CID114213751
Molecular FormulaC10H10ClF3N2O3
Molecular Weight298.65 g/mol
Exact Mass298.03
IUPAC Namemethyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCOCC(F)(F)F)nc1Cl
InChIInChI=1S/C10H10ClF3N2O3/c1-18-9(17)6-4-15-7(16-8(6)11)2-3-19-5-10(12,13)14/h4H,2-3,5H2,1H3
InChIKeyKJXLOGGCSXBAFK-UHFFFAOYSA-N
XLogP2.04
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.65
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
CID 117225342
4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid
CID 103150193
methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate
CID 22832003
methyl 2-chloro-5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249189
5-bromo-4-chloro-2-[2-(2-methoxyethoxy)ethyl]pyrimidine
CID 102927230
2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid
CID 103150761
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
(1R)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]ethanamine
CID 103431732
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate
CID 167586917
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
ethyl 4-ethyl-2-[2-(2-methoxyethoxy)ethyl]pyrimidine-5-carboxylate
CID 102972911
methyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carboxylate
CID 66458107

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate (CID 114213751) is methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate is COC(=O)c1cnc(CCOCC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The InChIKey is KJXLOGGCSXBAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O3/c1-18-9(17)6-4-15-7(16-8(6)11)2-3-19-5-10(12,13)14/h4H,2-3,5H2,1H3.
What are the key properties of methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate has a molecular weight of 298.65 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 114213751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).