5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane

C20H16ClF3N4O2 — CID 166487285

IUPAC5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane
SMILESCC.N#Cc1cc(-c2ccc(OCc3cnc(Cl)nc3)cc2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H10ClF3N4O2.C2H6/c19-17-24-7-10(8-25-17)9-28-13-3-1-11(2-4-13)14-5-12(6-23)16(27)26-15(14)18(20,21)22;1-2/h1-5,7-8H,9H2,(H,26,27);1-2H3
InChIKeyKOPUWOUBIQPYIP-UHFFFAOYSA-N
MW436.82 g/mol
LogP4.98
Rot. Bonds4

About 5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane

5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane (PubChem CID 166487285) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane.

Molecular Properties

Compound Name5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane
PubChem CID166487285
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane
SMILESCC.N#Cc1cc(-c2ccc(OCc3cnc(Cl)nc3)cc2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H10ClF3N4O2.C2H6/c19-17-24-7-10(8-25-17)9-28-13-3-1-11(2-4-13)14-5-12(6-23)16(27)26-15(14)18(20,21)22;1-2/h1-5,7-8H,9H2,(H,26,27);1-2H3
InChIKeyKOPUWOUBIQPYIP-UHFFFAOYSA-N
XLogP4.98
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane?
The IUPAC name of 5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane (CID 166487285) is 5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane.
What is the SMILES notation for 5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane?
The canonical SMILES for 5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane is CC.N#Cc1cc(-c2ccc(OCc3cnc(Cl)nc3)cc2)c(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane?
The InChIKey is KOPUWOUBIQPYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N4O2.C2H6/c19-17-24-7-10(8-25-17)9-28-13-3-1-11(2-4-13)14-5-12(6-23)16(27)26-15(14)18(20,21)22;1-2/h1-5,7-8H,9H2,(H,26,27);1-2H3.
What are the key properties of 5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane?
5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane has a molecular weight of 436.82 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane is sourced from PubChem (CID 166487285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).