4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol

C31H40N8O3 — CID 158378899

About 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol

4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol (PubChem CID 158378899) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol.

Molecular Properties

• Compound Name: 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol
• PubChem CID: 158378899
• Molecular Formula: C31H40N8O3
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.32
• IUPAC Name: 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol
• SMILES: Cc1cnc(NC(C)(C)C)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(O)c1
• InChI: InChI=1S/C16H20N4O2.C15H20N4O/c1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-5-6-12-13(7-11)22-9-21-12;1-10-9-16-14(19-15(2,3)4)18-13(10)17-11-6-5-7-12(20)8-11/h5-8H,9H2,1-4H3,(H2,17,18,19,20);5-9,20H,1-4H3,(H2,16,17,18,19)
• InChIKey: GVNUDMPMVLHHES-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 138.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol?

The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol (CID 158378899) is 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol.

What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol?

The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol is Cc1cnc(NC(C)(C)C)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(O)c1.

What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol?

The InChIKey is GVNUDMPMVLHHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.C15H20N4O/c1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-5-6-12-13(7-11)22-9-21-12;1-10-9-16-14(19-15(2,3)4)18-13(10)17-11-6-5-7-12(20)8-11/h5-8H,9H2,1-4H3,(H2,17,18,19,20);5-9,20H,1-4H3,(H2,16,17,18,19).

What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol?

4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol has a molecular weight of 572.71 g/mol, XLogP of 6.91, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 158378899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).