4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine

C31H38N8O — CID 138526163

About 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine

4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine (PubChem CID 138526163) has the molecular formula C31H38N8O and a molecular weight of 538.70 g/mol. Its IUPAC name is 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine
• PubChem CID: 138526163
• Molecular Formula: C31H38N8O
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.32
• IUPAC Name: 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine
• SMILES: [H]/N=C(\c1ccc(C2CCN(CC)CC2)cc1)c1c(N)ncnc1Nc1ccc(Nc2cc(C(C)(C)C)on2)cc1
• InChI: InChI=1S/C31H38N8O/c1-5-39-16-14-21(15-17-39)20-6-8-22(9-7-20)28(32)27-29(33)34-19-35-30(27)37-24-12-10-23(11-13-24)36-26-18-25(40-38-26)31(2,3)4/h6-13,18-19,21,32H,5,14-17H2,1-4H3,(H,36,38)(H3,33,34,35,37)/b32-28+
• InChIKey: KXMZTPDKNFONFJ-VEWQFJOQSA-N
• XLogP: 6.45
• TPSA: 128.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine (CID 138526163) is 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(C2CCN(CC)CC2)cc1)c1c(N)ncnc1Nc1ccc(Nc2cc(C(C)(C)C)on2)cc1.

What is the InChIKey of 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine?

The InChIKey is KXMZTPDKNFONFJ-VEWQFJOQSA-N. The full InChI is InChI=1S/C31H38N8O/c1-5-39-16-14-21(15-17-39)20-6-8-22(9-7-20)28(32)27-29(33)34-19-35-30(27)37-24-12-10-23(11-13-24)36-26-18-25(40-38-26)31(2,3)4/h6-13,18-19,21,32H,5,14-17H2,1-4H3,(H,36,38)(H3,33,34,35,37)/b32-28+.

What are the key properties of 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine?

4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine has a molecular weight of 538.70 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 138526163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).