4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile

C18H19F2N5O — CID 58504475

IUPAC4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile
SMILESCC[C@@H]1COCCN1c1cc(-c2cc(F)c(C#N)c(F)c2)nc(NC)n1
InChIInChI=1S/C18H19F2N5O/c1-3-12-10-26-5-4-25(12)17-8-16(23-18(22-2)24-17)11-6-14(19)13(9-21)15(20)7-11/h6-8,12H,3-5,10H2,1-2H3,(H,22,23,24)/t12-/m1/s1
InChIKeyGMWQHQOGQFBAHR-GFCCVEGCSA-N
MW359.38 g/mol
LogP2.95
Rot. Bonds4

About 4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile

4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile (PubChem CID 58504475) has the molecular formula C18H19F2N5O and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile
PubChem CID58504475
Molecular FormulaC18H19F2N5O
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile
SMILESCC[C@@H]1COCCN1c1cc(-c2cc(F)c(C#N)c(F)c2)nc(NC)n1
InChIInChI=1S/C18H19F2N5O/c1-3-12-10-26-5-4-25(12)17-8-16(23-18(22-2)24-17)11-6-14(19)13(9-21)15(20)7-11/h6-8,12H,3-5,10H2,1-2H3,(H,22,23,24)/t12-/m1/s1
InChIKeyGMWQHQOGQFBAHR-GFCCVEGCSA-N
XLogP2.95
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile (CID 58504475) is 4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile is CC[C@@H]1COCCN1c1cc(-c2cc(F)c(C#N)c(F)c2)nc(NC)n1.
What is the InChIKey of 4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile?
The InChIKey is GMWQHQOGQFBAHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19F2N5O/c1-3-12-10-26-5-4-25(12)17-8-16(23-18(22-2)24-17)11-6-14(19)13(9-21)15(20)7-11/h6-8,12H,3-5,10H2,1-2H3,(H,22,23,24)/t12-/m1/s1.
What are the key properties of 4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile?
4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile has a molecular weight of 359.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 58504475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).