[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid

C23H22F3N5O4 — CID 135185993

About [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid

[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 135185993) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 135185993
• Molecular Formula: C23H22F3N5O4
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.16
• IUPAC Name: [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: NCc1cc(OCc2cccc(C(=O)N3CCc4cccnc4C3)c2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21N5O2.C2HF3O2/c22-11-18-10-20(25-14-24-18)28-13-15-3-1-4-17(9-15)21(27)26-8-6-16-5-2-7-23-19(16)12-26;3-2(4,5)1(6)7/h1-5,7,9-10,14H,6,8,11-13,22H2;(H,6,7)
• InChIKey: NCNNLHSJISXRBU-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 131.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid (CID 135185993) is [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid is NCc1cc(OCc2cccc(C(=O)N3CCc4cccnc4C3)c2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is NCNNLHSJISXRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.C2HF3O2/c22-11-18-10-20(25-14-24-18)28-13-15-3-1-4-17(9-15)21(27)26-8-6-16-5-2-7-23-19(16)12-26;3-2(4,5)1(6)7/h1-5,7,9-10,14H,6,8,11-13,22H2;(H,6,7).

What are the key properties of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid?

[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 489.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135185993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).