2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine

C19H19BClN3OS — CID 159753002

About 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine

2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine (PubChem CID 159753002) has the molecular formula C19H19BClN3OS and a molecular weight of 383.71 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine
• PubChem CID: 159753002
• Molecular Formula: C19H19BClN3OS
• Molecular Weight: 383.71 g/mol
• Exact Mass: 383.10
• IUPAC Name: 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine
• SMILES: CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc2c(c1)OB(C)C2
• InChI: InChI=1S/C19H19BClN3OS/c1-4-14-11(2)22-19(16-7-8-17(21)26-16)24-18(14)23-13-6-5-12-10-20(3)25-15(12)9-13/h5-9H,4,10H2,1-3H3,(H,22,23,24)
• InChIKey: OZZFDIRUMYTGPM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine?

The IUPAC name of 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine (CID 159753002) is 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine?

The canonical SMILES for 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine is CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc2c(c1)OB(C)C2.

What is the InChIKey of 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine?

The InChIKey is OZZFDIRUMYTGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BClN3OS/c1-4-14-11(2)22-19(16-7-8-17(21)26-16)24-18(14)23-13-6-5-12-10-20(3)25-15(12)9-13/h5-9H,4,10H2,1-3H3,(H,22,23,24).

What are the key properties of 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine?

2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine has a molecular weight of 383.71 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 159753002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).