(2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide

C18H21FN4O3 — CID 146522637

IUPAC(2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2cnc(Oc3ccc(F)cc3C)nc2)CCO1
InChIInChI=1S/C18H21FN4O3/c1-12-7-14(19)3-4-15(12)26-18-21-8-13(9-22-18)10-23-5-6-25-16(11-23)17(24)20-2/h3-4,7-9,16H,5-6,10-11H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyBVGIXUKPPXWTEZ-INIZCTEOSA-N
MW360.39 g/mol
LogP1.66
Rot. Bonds5

About (2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide

(2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide (PubChem CID 146522637) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is (2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide
PubChem CID146522637
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name(2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2cnc(Oc3ccc(F)cc3C)nc2)CCO1
InChIInChI=1S/C18H21FN4O3/c1-12-7-14(19)3-4-15(12)26-18-21-8-13(9-22-18)10-23-5-6-25-16(11-23)17(24)20-2/h3-4,7-9,16H,5-6,10-11H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyBVGIXUKPPXWTEZ-INIZCTEOSA-N
XLogP1.66
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide?
The IUPAC name of (2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide (CID 146522637) is (2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide?
The canonical SMILES for (2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide is CNC(=O)[C@@H]1CN(Cc2cnc(Oc3ccc(F)cc3C)nc2)CCO1.
What is the InChIKey of (2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide?
The InChIKey is BVGIXUKPPXWTEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-12-7-14(19)3-4-15(12)26-18-21-8-13(9-22-18)10-23-5-6-25-16(11-23)17(24)20-2/h3-4,7-9,16H,5-6,10-11H2,1-2H3,(H,20,24)/t16-/m0/s1.
What are the key properties of (2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide?
(2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide has a molecular weight of 360.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(4-fluoro-2-methylphenoxy)pyrimidin-5-yl]methyl]-N-methylmorpholine-2-carboxamide is sourced from PubChem (CID 146522637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).