3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C27H29F3N6O4 — CID 164804516

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 164804516) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• PubChem CID: 164804516
• Molecular Formula: C27H29F3N6O4
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.22
• IUPAC Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• SMILES: CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncc(C(F)(F)F)cn5)C4)C3=O)c(=O)oc2c1
• InChI: InChI=1S/C27H29F3N6O4/c1-4-34(5-2)18-6-7-19-16(3)20(22(37)40-21(19)12-18)8-10-36-23(38)26(33-25(36)39)9-11-35(15-26)24-31-13-17(14-32-24)27(28,29)30/h6-7,12-14H,4-5,8-11,15H2,1-3H3,(H,33,39)
• InChIKey: KHISJXSDFSKRSD-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 111.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	3.50
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]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 164804516) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

What is the SMILES notation for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The canonical SMILES for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncc(C(F)(F)F)cn5)C4)C3=O)c(=O)oc2c1.

What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The InChIKey is KHISJXSDFSKRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-4-34(5-2)18-6-7-19-16(3)20(22(37)40-21(19)12-18)8-10-36-23(38)26(33-25(36)39)9-11-35(15-26)24-31-13-17(14-32-24)27(28,29)30/h6-7,12-14H,4-5,8-11,15H2,1-3H3,(H,33,39).

What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 558.56 g/mol, XLogP of 3.50, 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]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 164804516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).