3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

C21H23N5O4 — CID 71457663

About 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71457663) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 71457663
• Molecular Formula: C21H23N5O4
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.18
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: C[C@@H](Nc1c(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)c(=O)c1=O)C(C)(C)C
• InChI: InChI=1S/C21H23N5O4/c1-11(21(2,3)4)23-16-17(19(28)18(16)27)25-15-7-8-22-20(26-15)24-12-5-6-13-14(9-12)30-10-29-13/h5-9,11,23H,10H2,1-4H3,(H2,22,24,25,26)/t11-/m1/s1
• InChIKey: SYIDJVCIQZEKSO-LLVKDONJSA-N
• XLogP: 3.13
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 71457663) is 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)c(=O)c1=O)C(C)(C)C.

What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is SYIDJVCIQZEKSO-LLVKDONJSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-11(21(2,3)4)23-16-17(19(28)18(16)27)25-15-7-8-22-20(26-15)24-12-5-6-13-14(9-12)30-10-29-13/h5-9,11,23H,10H2,1-4H3,(H2,22,24,25,26)/t11-/m1/s1.

What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 409.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71457663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).