7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C₂₂H₂₀F₂N₄O₂ — CID 139421225

About 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421225) has the molecular formula C₂₂H₂₀F₂N₄O₂ and a molecular weight of 410.42 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
• PubChem CID: 139421225
• Molecular Formula: C₂₂H₂₀F₂N₄O₂
• Molecular Weight: 410.42 g/mol
• Exact Mass: 410.16
• IUPAC Name: 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
• SMILES: C=Cc1c2n(c(Nc3ccc(OC)nc3C)nc1=O)C(c1cc(F)cc(F)c1)CC2
• InChI: InChI=1S/C22H20F2N4O2/c1-4-16-19-7-6-18(13-9-14(23)11-15(24)10-13)28(19)22(27-21(16)29)26-17-5-8-20(30-3)25-12(17)2/h4-5,8-11,18H,1,6-7H2,2-3H3,(H,26,27,29)
• InChIKey: NHJCXUBXLMCFOR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.42
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?

The IUPAC name of 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421225) is 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

What is the SMILES notation for 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?

The canonical SMILES for 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is C=Cc1c2n(c(Nc3ccc(OC)nc3C)nc1=O)C(c1cc(F)cc(F)c1)CC2.

What is the InChIKey of 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?

The InChIKey is NHJCXUBXLMCFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-4-16-19-7-6-18(13-9-14(23)11-15(24)10-13)28(19)22(27-21(16)29)26-17-5-8-20(30-3)25-12(17)2/h4-5,8-11,18H,1,6-7H2,2-3H3,(H,26,27,29).

What are the key properties of 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?

7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 410.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-difluorophenyl)-4-ethenyl-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139421225 — identifiers, structure, computed properties (public domain)

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