1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid

C23H32N4O2 — CID 46185252

About 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid

1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 46185252) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
• PubChem CID: 46185252
• Molecular Formula: C23H32N4O2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.25
• IUPAC Name: 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
• SMILES: CC(C)(C)Nc1cc(C(C)(C)C)nc(Nc2ccc(C3(C(=O)O)CCC3)cc2)n1
• InChI: InChI=1S/C23H32N4O2/c1-21(2,3)17-14-18(27-22(4,5)6)26-20(25-17)24-16-10-8-15(9-11-16)23(19(28)29)12-7-13-23/h8-11,14H,7,12-13H2,1-6H3,(H,28,29)(H2,24,25,26,27)
• InChIKey: GIQOIBGYLMSGNZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid (CID 46185252) is 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid is CC(C)(C)Nc1cc(C(C)(C)C)nc(Nc2ccc(C3(C(=O)O)CCC3)cc2)n1.

What is the InChIKey of 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?

The InChIKey is GIQOIBGYLMSGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-21(2,3)17-14-18(27-22(4,5)6)26-20(25-17)24-16-10-8-15(9-11-16)23(19(28)29)12-7-13-23/h8-11,14H,7,12-13H2,1-6H3,(H,28,29)(H2,24,25,26,27).

What are the key properties of 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?

1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 396.54 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 46185252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).