3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile

C18H16BClF3N5O3 — CID 170625968

About 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile

3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile (PubChem CID 170625968) has the molecular formula C18H16BClF3N5O3 and a molecular weight of 453.62 g/mol. Its IUPAC name is 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile
• PubChem CID: 170625968
• Molecular Formula: C18H16BClF3N5O3
• Molecular Weight: 453.62 g/mol
• Exact Mass: 453.10
• IUPAC Name: 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile
• SMILES: N#CC1CCOCC1Nc1nc(Nc2cc(Cl)c3c(c2)COB3O)ncc1C(F)(F)F
• InChI: InChI=1S/C18H16BClF3N5O3/c20-13-4-11(3-10-7-31-19(29)15(10)13)26-17-25-6-12(18(21,22)23)16(28-17)27-14-8-30-2-1-9(14)5-24/h3-4,6,9,14,29H,1-2,7-8H2,(H2,25,26,27,28)
• InChIKey: QMXJZZVUAAAFLH-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 112.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.62
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile?

The IUPAC name of 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile (CID 170625968) is 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile.

What is the SMILES notation for 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile?

The canonical SMILES for 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile is N#CC1CCOCC1Nc1nc(Nc2cc(Cl)c3c(c2)COB3O)ncc1C(F)(F)F.

What is the InChIKey of 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile?

The InChIKey is QMXJZZVUAAAFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BClF3N5O3/c20-13-4-11(3-10-7-31-19(29)15(10)13)26-17-25-6-12(18(21,22)23)16(28-17)27-14-8-30-2-1-9(14)5-24/h3-4,6,9,14,29H,1-2,7-8H2,(H2,25,26,27,28).

What are the key properties of 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile?

3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile has a molecular weight of 453.62 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile is sourced from PubChem (CID 170625968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).