3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C24H16F3N5O4 — CID 118328984

About 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 118328984) has the molecular formula C24H16F3N5O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 118328984
• Molecular Formula: C24H16F3N5O4
• Molecular Weight: 495.42 g/mol
• Exact Mass: 495.12
• IUPAC Name: 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: O=c1c2cnc3ccc(-c4ccc(CO)nc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1CO
• InChI: InChI=1S/C24H16F3N5O4/c25-24(26,27)14-2-1-3-16(8-14)32-21-17(22(35)31(12-34)23(32)36)10-29-19-7-6-18(30-20(19)21)13-4-5-15(11-33)28-9-13/h1-10,33-34H,11-12H2
• InChIKey: KFCSGQBBAOYTSX-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 123.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.42
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 118328984) is 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1c2cnc3ccc(-c4ccc(CO)nc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1CO.

What is the InChIKey of 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is KFCSGQBBAOYTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O4/c25-24(26,27)14-2-1-3-16(8-14)32-21-17(22(35)31(12-34)23(32)36)10-29-19-7-6-18(30-20(19)21)13-4-5-15(11-33)28-9-13/h1-10,33-34H,11-12H2.

What are the key properties of 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 495.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 118328984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).