2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide

C₂₀H₁₈BrN₅O₃ — CID 156831616

About 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 156831616) has the molecular formula C₂₀H₁₈BrN₅O₃ and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 156831616
• Molecular Formula: C₂₀H₁₈BrN₅O₃
• Molecular Weight: 456.30 g/mol
• Exact Mass: 455.06
• IUPAC Name: 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCO3)ncc1Br
• InChI: InChI=1S/C20H18BrN5O3/c1-22-19(27)13-4-2-3-5-15(13)25-18-14(21)11-23-20(26-18)24-12-6-7-16-17(10-12)29-9-8-28-16/h2-7,10-11H,8-9H2,1H3,(H,22,27)(H2,23,24,25,26)
• InChIKey: BZCCTNANKSKESQ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.30
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 156831616) is 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCO3)ncc1Br.

What is the InChIKey of 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is BZCCTNANKSKESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3/c1-22-19(27)13-4-2-3-5-15(13)25-18-14(21)11-23-20(26-18)24-12-6-7-16-17(10-12)29-9-8-28-16/h2-7,10-11H,8-9H2,1H3,(H,22,27)(H2,23,24,25,26).

What are the key properties of 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 456.30 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 156831616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156831616 — identifiers, structure, computed properties (public domain)

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