3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C27H26N4O6 — CID 155677598

About 3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677598) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

• Compound Name: 3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
• PubChem CID: 155677598
• Molecular Formula: C27H26N4O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: 3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
• SMILES: COc1ccc(-c2ccnc(Nc3ccc4c(N5CCOCC5)c(C(C)=O)c(=O)oc4c3)n2)c(OC)c1
• InChI: InChI=1S/C27H26N4O6/c1-16(32)24-25(31-10-12-36-13-11-31)20-6-4-17(14-23(20)37-26(24)33)29-27-28-9-8-21(30-27)19-7-5-18(34-2)15-22(19)35-3/h4-9,14-15H,10-13H2,1-3H3,(H,28,29,30)
• InChIKey: CPLQNKPEJZQESV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 116.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677598) is 3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

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

The canonical SMILES for 3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is COc1ccc(-c2ccnc(Nc3ccc4c(N5CCOCC5)c(C(C)=O)c(=O)oc4c3)n2)c(OC)c1.

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

The InChIKey is CPLQNKPEJZQESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-16(32)24-25(31-10-12-36-13-11-31)20-6-4-17(14-23(20)37-26(24)33)29-27-28-9-8-21(30-27)19-7-5-18(34-2)15-22(19)35-3/h4-9,14-15H,10-13H2,1-3H3,(H,28,29,30).

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

3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 502.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-7-[[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).