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

C29H28N4O5 — CID 155677602

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

3-acetyl-7-[[4-(2-but-2-enoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677602) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(2-but-2-enoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

• Compound Name: 3-acetyl-7-[[4-(2-but-2-enoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
• PubChem CID: 155677602
• Molecular Formula: C29H28N4O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: 3-acetyl-7-[[4-(2-but-2-enoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
• SMILES: CC=CCOc1ccccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
• InChI: InChI=1S/C29H28N4O5/c1-3-4-15-37-24-8-6-5-7-21(24)23-11-12-30-29(32-23)31-20-9-10-22-25(18-20)38-28(35)26(19(2)34)27(22)33-13-16-36-17-14-33/h3-12,18H,13-17H2,1-2H3,(H,30,31,32)
• InChIKey: JYDSMQOLSUOSMS-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-acetyl-7-[[4-(2-but-2-enoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677602) is 3-acetyl-7-[[4-(2-but-2-enoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

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

The canonical SMILES for 3-acetyl-7-[[4-(2-but-2-enoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is CC=CCOc1ccccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1.

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

The InChIKey is JYDSMQOLSUOSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-3-4-15-37-24-8-6-5-7-21(24)23-11-12-30-29(32-23)31-20-9-10-22-25(18-20)38-28(35)26(19(2)34)27(22)33-13-16-36-17-14-33/h3-12,18H,13-17H2,1-2H3,(H,30,31,32).

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

3-acetyl-7-[[4-(2-but-2-enoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 512.57 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-7-[[4-(2-but-2-enoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).