3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C26H23FN4O5 — CID 155677577

About 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677577) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

• Compound Name: 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
• PubChem CID: 155677577
• Molecular Formula: C26H23FN4O5
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.17
• IUPAC Name: 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
• SMILES: COc1ccc(F)cc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
• InChI: InChI=1S/C26H23FN4O5/c1-15(32)23-24(31-9-11-35-12-10-31)18-5-4-17(14-22(18)36-25(23)33)29-26-28-8-7-20(30-26)19-13-16(27)3-6-21(19)34-2/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30)
• InChIKey: JAGSBTCNHPBZIM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?

The IUPAC name of 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677577) is 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

What is the SMILES notation for 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?

The canonical SMILES for 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is COc1ccc(F)cc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1.

What is the InChIKey of 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?

The InChIKey is JAGSBTCNHPBZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-15(32)23-24(31-9-11-35-12-10-31)18-5-4-17(14-22(18)36-25(23)33)29-26-28-8-7-20(30-26)19-13-16(27)3-6-21(19)34-2/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30).

What are the key properties of 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?

3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 490.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).