methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate

C12H7ClF3N3O2 — CID 175297981

IUPACmethyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cnc(C(F)(F)F)nc2)c1Cl
InChIInChI=1S/C12H7ClF3N3O2/c1-21-10(20)7-2-3-17-9(8(7)13)6-4-18-11(19-5-6)12(14,15)16/h2-5H,1H3
InChIKeyLZISIJAGOOHADI-UHFFFAOYSA-N
MW317.65 g/mol
LogP3.00
Rot. Bonds2

About methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate

methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate (PubChem CID 175297981) has the molecular formula C12H7ClF3N3O2 and a molecular weight of 317.65 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
PubChem CID175297981
Molecular FormulaC12H7ClF3N3O2
Molecular Weight317.65 g/mol
Exact Mass317.02
IUPAC Namemethyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cnc(C(F)(F)F)nc2)c1Cl
InChIInChI=1S/C12H7ClF3N3O2/c1-21-10(20)7-2-3-17-9(8(7)13)6-4-18-11(19-5-6)12(14,15)16/h2-5H,1H3
InChIKeyLZISIJAGOOHADI-UHFFFAOYSA-N
XLogP3.00
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate (CID 175297981) is methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cnc(C(F)(F)F)nc2)c1Cl.
What is the InChIKey of methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The InChIKey is LZISIJAGOOHADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O2/c1-21-10(20)7-2-3-17-9(8(7)13)6-4-18-11(19-5-6)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate has a molecular weight of 317.65 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 175297981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).