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

C26H31FN6O2 — CID 174526466

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

2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 174526466) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
• PubChem CID: 174526466
• Molecular Formula: C26H31FN6O2
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.25
• IUPAC Name: 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
• SMILES: [H]/N=C(\C[C@@H](C)N(C)C)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
• InChI: InChI=1S/C26H31FN6O2/c1-17(31(2)3)13-22(28)18-5-7-19(8-6-18)24-16-33(11-12-35-24)26-30-23(14-25(34)32(26)4)20-9-10-29-15-21(20)27/h5-10,14-15,17,24,28H,11-13,16H2,1-4H3/b28-22+/t17-,24-/m1/s1
• InChIKey: WIQMFBDIEUOSDM-PHTVNTCGSA-N
• XLogP: 3.27
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?

The IUPAC name of 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 174526466) is 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

What is the SMILES notation for 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?

The canonical SMILES for 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is [H]/N=C(\C[C@@H](C)N(C)C)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1.

What is the InChIKey of 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?

The InChIKey is WIQMFBDIEUOSDM-PHTVNTCGSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-17(31(2)3)13-22(28)18-5-7-19(8-6-18)24-16-33(11-12-35-24)26-30-23(14-25(34)32(26)4)20-9-10-29-15-21(20)27/h5-10,14-15,17,24,28H,11-13,16H2,1-4H3/b28-22+/t17-,24-/m1/s1.

What are the key properties of 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?

2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 478.57 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 174526466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).