2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

C24H28FN5O3 — CID 11561536

IUPAC2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCN(C)CCOc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIInChI=1S/C24H28FN5O3/c1-28(2)10-12-32-18-6-4-17(5-7-18)22-16-30(11-13-33-22)24-27-21(14-23(31)29(24)3)19-8-9-26-15-20(19)25/h4-9,14-15,22H,10-13,16H2,1-3H3/t22-/m1/s1
InChIKeyPPJYGEMHAMYMKM-JOCHJYFZSA-N
MW453.52 g/mol
LogP2.50
Rot. Bonds7

About 2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 11561536) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID11561536
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCN(C)CCOc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIInChI=1S/C24H28FN5O3/c1-28(2)10-12-32-18-6-4-17(5-7-18)22-16-30(11-13-33-22)24-27-21(14-23(31)29(24)3)19-8-9-26-15-20(19)25/h4-9,14-15,22H,10-13,16H2,1-3H3/t22-/m1/s1
InChIKeyPPJYGEMHAMYMKM-JOCHJYFZSA-N
XLogP2.50
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 11561536) is 2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is CN(C)CCOc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1.
What is the InChIKey of 2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is PPJYGEMHAMYMKM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-28(2)10-12-32-18-6-4-17(5-7-18)22-16-30(11-13-33-22)24-27-21(14-23(31)29(24)3)19-8-9-26-15-20(19)25/h4-9,14-15,22H,10-13,16H2,1-3H3/t22-/m1/s1.
What are the key properties of 2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 453.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 11561536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).