1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea

C21H19FN6O3 — CID 118679308

About 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea

1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea (PubChem CID 118679308) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea
• PubChem CID: 118679308
• Molecular Formula: C21H19FN6O3
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.15
• IUPAC Name: 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea
• SMILES: O=C(NCC1=NOC(COc2cccnc2-c2ccc(F)nc2)C1)Nc1ccncc1
• InChI: InChI=1S/C21H19FN6O3/c22-19-4-3-14(11-25-19)20-18(2-1-7-24-20)30-13-17-10-16(28-31-17)12-26-21(29)27-15-5-8-23-9-6-15/h1-9,11,17H,10,12-13H2,(H2,23,26,27,29)
• InChIKey: SKERUBTZNYUMLM-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea?

The IUPAC name of 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea (CID 118679308) is 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea.

What is the SMILES notation for 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea?

The canonical SMILES for 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea is O=C(NCC1=NOC(COc2cccnc2-c2ccc(F)nc2)C1)Nc1ccncc1.

What is the InChIKey of 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea?

The InChIKey is SKERUBTZNYUMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c22-19-4-3-14(11-25-19)20-18(2-1-7-24-20)30-13-17-10-16(28-31-17)12-26-21(29)27-15-5-8-23-9-6-15/h1-9,11,17H,10,12-13H2,(H2,23,26,27,29).

What are the key properties of 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea?

1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea has a molecular weight of 422.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 118679308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).