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

C25H17ClF6N6O4 — CID 158354235

IUPACmethyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1C.COC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C13H10F3N3O2.C12H7ClF3N3O2/c1-7-4-17-10(3-9(7)11(20)21-2)8-5-18-12(19-6-8)13(14,15)16;1-21-10(20)7-2-9(17-5-8(7)13)6-3-18-11(19-4-6)12(14,15)16/h3-6H,1-2H3;2-5H,1H3
InChIKeyGSRKGIWTSUMGIT-UHFFFAOYSA-N
MW614.89 g/mol
LogP5.65
Rot. Bonds4

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

methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate (PubChem CID 158354235) has the molecular formula C25H17ClF6N6O4 and a molecular weight of 614.89 g/mol. Its IUPAC name is methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
PubChem CID158354235
Molecular FormulaC25H17ClF6N6O4
Molecular Weight614.89 g/mol
Exact Mass614.09
IUPAC Namemethyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1C.COC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C13H10F3N3O2.C12H7ClF3N3O2/c1-7-4-17-10(3-9(7)11(20)21-2)8-5-18-12(19-6-8)13(14,15)16;1-21-10(20)7-2-9(17-5-8(7)13)6-3-18-11(19-4-6)12(14,15)16/h3-6H,1-2H3;2-5H,1H3
InChIKeyGSRKGIWTSUMGIT-UHFFFAOYSA-N
XLogP5.65
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.89
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
CID 118008223
Methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate
CID 118008423
Methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
CID 118008430
Methyl 5-chloro-2-[2-(fluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
CID 122462565
Methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
CID 141441785
Ethane;methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
CID 144826507
2-Chloro-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane
CID 144977363
Tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride
CID 157244496
Ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;tributyl-(5-methyl-2-pyridinyl)stannane
CID 157648883
5-Chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol
CID 158486757
Tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
CID 158611265
4-(2-Chloropyridin-3-yl)pyrimidine;ethyl 3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]-4-(trifluoromethyl)benzoate
CID 159053214

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate (CID 158354235) is methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate is COC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1C.COC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.
What is the InChIKey of methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The InChIKey is GSRKGIWTSUMGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2.C12H7ClF3N3O2/c1-7-4-17-10(3-9(7)11(20)21-2)8-5-18-12(19-6-8)13(14,15)16;1-21-10(20)7-2-9(17-5-8(7)13)6-3-18-11(19-4-6)12(14,15)16/h3-6H,1-2H3;2-5H,1H3.
What are the key properties of methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate has a molecular weight of 614.89 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 158354235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).