3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

C22H25N5O4 — CID 71454128

About 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71454128) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 71454128
• Molecular Formula: C22H25N5O4
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.19
• IUPAC Name: 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-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)OCCO4)n2)c(=O)c1=O)C(C)(C)C
• InChI: InChI=1S/C22H25N5O4/c1-12(22(2,3)4)24-17-18(20(29)19(17)28)26-16-7-8-23-21(27-16)25-13-5-6-14-15(11-13)31-10-9-30-14/h5-8,11-12,24H,9-10H2,1-4H3,(H2,23,25,26,27)/t12-/m1/s1
• InChIKey: XQRLMQBTZIUURY-GFCCVEGCSA-N
• XLogP: 3.18
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	3.18
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-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 71454128) is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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)OCCO4)n2)c(=O)c1=O)C(C)(C)C.

What is the InChIKey of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is XQRLMQBTZIUURY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-12(22(2,3)4)24-17-18(20(29)19(17)28)26-16-7-8-23-21(27-16)25-13-5-6-14-15(11-13)31-10-9-30-14/h5-8,11-12,24H,9-10H2,1-4H3,(H2,23,25,26,27)/t12-/m1/s1.

What are the key properties of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 423.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71454128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).