6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine

C16H22BN5O2 — CID 147025997

About 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine

6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 147025997) has the molecular formula C16H22BN5O2 and a molecular weight of 327.20 g/mol. Its IUPAC name is 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 147025997
• Molecular Formula: C16H22BN5O2
• Molecular Weight: 327.20 g/mol
• Exact Mass: 327.19
• IUPAC Name: 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine
• SMILES: CC1(C)OB(Cc2cccc(-c3nc(N)nc(N)n3)c2)OC1(C)C
• InChI: InChI=1S/C16H22BN5O2/c1-15(2)16(3,4)24-17(23-15)9-10-6-5-7-11(8-10)12-20-13(18)22-14(19)21-12/h5-8H,9H2,1-4H3,(H4,18,19,20,21,22)
• InChIKey: AWQWNUHXHPBFIE-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.20
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine (CID 147025997) is 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine is CC1(C)OB(Cc2cccc(-c3nc(N)nc(N)n3)c2)OC1(C)C.

What is the InChIKey of 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is AWQWNUHXHPBFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN5O2/c1-15(2)16(3,4)24-17(23-15)9-10-6-5-7-11(8-10)12-20-13(18)22-14(19)21-12/h5-8H,9H2,1-4H3,(H4,18,19,20,21,22).

What are the key properties of 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine?

6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 327.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 147025997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).