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

C22H27N5O4 — CID 24864855

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

3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 24864855) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 24864855
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: 3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: COc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)c(OC)c1
• InChI: InChI=1S/C22H27N5O4/c1-12(22(2,3)4)24-17-18(20(29)19(17)28)26-16-9-10-23-21(27-16)25-14-8-7-13(30-5)11-15(14)31-6/h7-12,24H,1-6H3,(H2,23,25,26,27)/t12-/m1/s1
• InChIKey: ZDQVQXYWGRWPHB-GFCCVEGCSA-N
• XLogP: 3.42
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	3.42
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-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 24864855) is 3-[[2-(2,4-dimethoxyanilino)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-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is COc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)c(OC)c1.

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

The InChIKey is ZDQVQXYWGRWPHB-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-12(22(2,3)4)24-17-18(20(29)19(17)28)26-16-9-10-23-21(27-16)25-14-8-7-13(30-5)11-15(14)31-6/h7-12,24H,1-6H3,(H2,23,25,26,27)/t12-/m1/s1.

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

3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 425.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 24864855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).