3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H32N6O4 — CID 164612752

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 164612752) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 164612752
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncccn5)CC4)C3=O)c(=O)oc2c1
• InChI: InChI=1S/C27H32N6O4/c1-4-31(5-2)19-7-8-20-18(3)21(23(34)37-22(20)17-19)9-14-33-24(35)27(30-26(33)36)10-15-32(16-11-27)25-28-12-6-13-29-25/h6-8,12-13,17H,4-5,9-11,14-16H2,1-3H3,(H,30,36)
• InChIKey: RXEKJWXOLKQQHC-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 111.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 164612752) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncccn5)CC4)C3=O)c(=O)oc2c1.

What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is RXEKJWXOLKQQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-4-31(5-2)19-7-8-20-18(3)21(23(34)37-22(20)17-19)9-14-33-24(35)27(30-26(33)36)10-15-32(16-11-27)25-28-12-6-13-29-25/h6-8,12-13,17H,4-5,9-11,14-16H2,1-3H3,(H,30,36).

What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 504.59 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 164612752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).