ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate

C14H13ClF3N3O2 — CID 144826507

IUPACethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
SMILESCC.COC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C12H7ClF3N3O2.C2H6/c1-21-10(20)7-2-9(17-5-8(7)13)6-3-18-11(19-4-6)12(14,15)16;1-2/h2-5H,1H3;1-2H3
InChIKeyJBCUAQCJFFPMCG-UHFFFAOYSA-N
MW347.72 g/mol
LogP4.02
Rot. Bonds2

About ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate

ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate (PubChem CID 144826507) has the molecular formula C14H13ClF3N3O2 and a molecular weight of 347.72 g/mol. Its IUPAC name is ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
PubChem CID144826507
Molecular FormulaC14H13ClF3N3O2
Molecular Weight347.72 g/mol
Exact Mass347.06
IUPAC Nameethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
SMILESCC.COC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C12H7ClF3N3O2.C2H6/c1-21-10(20)7-2-9(17-5-8(7)13)6-3-18-11(19-4-6)12(14,15)16;1-2/h2-5H,1H3;1-2H3
InChIKeyJBCUAQCJFFPMCG-UHFFFAOYSA-N
XLogP4.02
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(2-chloro-4-fluoro-phenyl)-2-(3,5-difluoro-2-pyridyl)-6-methyl-pyrimidine-5-carboxylate
CID 11326852
Methyl 2-chloro-1,8-naphthyridine-4-carboxylate
CID 138040304
Ethyl 4-chloro-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 19374358
(6,6-Difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate
CID 23020303
Methyl 4-(2-chloro-4-pyrimidinyl)-3-fluorobenzoate
CID 24901941
Methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate
CID 24901964
Methyl 6-(5-fluoropyridin-3-yl)pyrimidine-4-carboxylate
CID 44633265
Methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate
CID 58073081
Methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate
CID 58291683
Methyl 6-amino-5-chloro-2-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylate
CID 58291743
Ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58542522
Methyl 5-chloro-2-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]pyridine-3-carboxylate
CID 59226091

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The IUPAC name of ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate (CID 144826507) is ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The canonical SMILES for ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate is CC.COC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.
What is the InChIKey of ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The InChIKey is JBCUAQCJFFPMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O2.C2H6/c1-21-10(20)7-2-9(17-5-8(7)13)6-3-18-11(19-4-6)12(14,15)16;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate has a molecular weight of 347.72 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 144826507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).