[5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate

C21H16F3N5O5 — CID 140880092

About [5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate

[5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate (PubChem CID 140880092) has the molecular formula C21H16F3N5O5 and a molecular weight of 475.38 g/mol. Its IUPAC name is [5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate.

Molecular Properties

• Compound Name: [5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
• PubChem CID: 140880092
• Molecular Formula: C21H16F3N5O5
• Molecular Weight: 475.38 g/mol
• Exact Mass: 475.11
• IUPAC Name: [5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
• SMILES: Cc1cnc(Nc2ccc(OC(F)F)c(CF)c2)nc1Nc1ccc2oc(=O)n(OC=O)c2c1
• InChI: InChI=1S/C21H16F3N5O5/c1-11-9-25-20(27-13-2-4-16(33-19(23)24)12(6-13)8-22)28-18(11)26-14-3-5-17-15(7-14)29(32-10-30)21(31)34-17/h2-7,9-10,19H,8H2,1H3,(H2,25,26,27,28)
• InChIKey: GVCNZJWJRYFQLX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 120.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.38
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate (CID 140880092) is [5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate.

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

The canonical SMILES for [5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate is Cc1cnc(Nc2ccc(OC(F)F)c(CF)c2)nc1Nc1ccc2oc(=O)n(OC=O)c2c1.

What is the InChIKey of [5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate?

The InChIKey is GVCNZJWJRYFQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O5/c1-11-9-25-20(27-13-2-4-16(33-19(23)24)12(6-13)8-22)28-18(11)26-14-3-5-17-15(7-14)29(32-10-30)21(31)34-17/h2-7,9-10,19H,8H2,1H3,(H2,25,26,27,28).

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

[5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate has a molecular weight of 475.38 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate is sourced from PubChem (CID 140880092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).