6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H13F3N4O5 — CID 135942144

About 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942144) has the molecular formula C18H13F3N4O5 and a molecular weight of 422.32 g/mol. Its IUPAC name is 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135942144
• Molecular Formula: C18H13F3N4O5
• Molecular Weight: 422.32 g/mol
• Exact Mass: 422.08
• IUPAC Name: 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2
• InChI: InChI=1S/C18H13F3N4O5/c19-18(20,21)17-22-13-3-4-24(7-12(13)16(27)23-17)6-9-8-30-14-2-1-10(25(28)29)5-11(14)15(9)26/h1-2,5,8H,3-4,6-7H2,(H,22,23,27)
• InChIKey: SCGHXXKKJFWUIA-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 122.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.32
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942144) is 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2.

What is the InChIKey of 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is SCGHXXKKJFWUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O5/c19-18(20,21)17-22-13-3-4-24(7-12(13)16(27)23-17)6-9-8-30-14-2-1-10(25(28)29)5-11(14)15(9)26/h1-2,5,8H,3-4,6-7H2,(H,22,23,27).

What are the key properties of 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 422.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).