6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C20H18ClF5N6O — CID 11213970

IUPAC6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCN(C)CCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C20H18ClF5N6O/c1-32(2)5-6-33-11-7-12(22)15(13(23)8-11)16-17(21)30-18(14-9-27-3-4-28-14)31-19(16)29-10-20(24,25)26/h3-4,7-9H,5-6,10H2,1-2H3,(H,29,30,31)
InChIKeyLDESLYKWJNFLSX-UHFFFAOYSA-N
MW488.85 g/mol
LogP4.45
Rot. Bonds8

About 6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 11213970) has the molecular formula C20H18ClF5N6O and a molecular weight of 488.85 g/mol. Its IUPAC name is 6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID11213970
Molecular FormulaC20H18ClF5N6O
Molecular Weight488.85 g/mol
Exact Mass488.12
IUPAC Name6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCN(C)CCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C20H18ClF5N6O/c1-32(2)5-6-33-11-7-12(22)15(13(23)8-11)16-17(21)30-18(14-9-27-3-4-28-14)31-19(16)29-10-20(24,25)26/h3-4,7-9H,5-6,10H2,1-2H3,(H,29,30,31)
InChIKeyLDESLYKWJNFLSX-UHFFFAOYSA-N
XLogP4.45
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 11213970) is 6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CN(C)CCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2NCC(F)(F)F)c(F)c1.
What is the InChIKey of 6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is LDESLYKWJNFLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF5N6O/c1-32(2)5-6-33-11-7-12(22)15(13(23)8-11)16-17(21)30-18(14-9-27-3-4-28-14)31-19(16)29-10-20(24,25)26/h3-4,7-9H,5-6,10H2,1-2H3,(H,29,30,31).
What are the key properties of 6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 488.85 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 11213970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).