[5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate

C25H20N6O5 — CID 140880093

About [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate

[5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate (PubChem CID 140880093) has the molecular formula C25H20N6O5 and a molecular weight of 484.47 g/mol. Its IUPAC name is [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate.

Molecular Properties

• Compound Name: [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
• PubChem CID: 140880093
• Molecular Formula: C25H20N6O5
• Molecular Weight: 484.47 g/mol
• Exact Mass: 484.15
• IUPAC Name: [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
• SMILES: COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(OC=O)c4c3)n2)ccc1-c1cccnc1
• InChI: InChI=1S/C25H20N6O5/c1-15-12-27-24(29-18-5-7-19(22(11-18)34-2)16-4-3-9-26-13-16)30-23(15)28-17-6-8-21-20(10-17)31(35-14-32)25(33)36-21/h3-14H,1-2H3,(H2,27,28,29,30)
• InChIKey: USZZBYZGUDJGRJ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 133.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate?

The IUPAC name of [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate (CID 140880093) is [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate.

What is the SMILES notation for [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate?

The canonical SMILES for [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate is COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(OC=O)c4c3)n2)ccc1-c1cccnc1.

What is the InChIKey of [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate?

The InChIKey is USZZBYZGUDJGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O5/c1-15-12-27-24(29-18-5-7-19(22(11-18)34-2)16-4-3-9-26-13-16)30-23(15)28-17-6-8-21-20(10-17)31(35-14-32)25(33)36-21/h3-14H,1-2H3,(H2,27,28,29,30).

What are the key properties of [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate?

[5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate has a molecular weight of 484.47 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate is sourced from PubChem (CID 140880093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).