(3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen

C19H26BN5O3 — CID 170626065

About (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen

(3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen (PubChem CID 170626065) has the molecular formula C19H26BN5O3 and a molecular weight of 383.26 g/mol. Its IUPAC name is (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen
• PubChem CID: 170626065
• Molecular Formula: C19H26BN5O3
• Molecular Weight: 383.26 g/mol
• Exact Mass: 383.21
• IUPAC Name: (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen
• SMILES: Cc1cnc(Nc2ccc3c(c2)C=CB(O)O3)nc1N[C@H]1COCC[C@@H]1C#N.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H20BN5O3.3H2/c1-12-10-22-19(25-18(12)24-16-11-27-7-5-14(16)9-21)23-15-2-3-17-13(8-15)4-6-20(26)28-17;;;/h2-4,6,8,10,14,16,26H,5,7,11H2,1H3,(H2,22,23,24,25);3*1H/t14-,16+;;;/m1.../s1
• InChIKey: IHJVRHZECAMGJO-HCRKXHGISA-N
• XLogP: 3.03
• TPSA: 112.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.26
LogP ≤ 5	3.03
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 (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen?

The IUPAC name of (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen (CID 170626065) is (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen.

What is the SMILES notation for (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen?

The canonical SMILES for (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen is Cc1cnc(Nc2ccc3c(c2)C=CB(O)O3)nc1N[C@H]1COCC[C@@H]1C#N.[H][H].[H][H].[H][H].

What is the InChIKey of (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen?

The InChIKey is IHJVRHZECAMGJO-HCRKXHGISA-N. The full InChI is InChI=1S/C19H20BN5O3.3H2/c1-12-10-22-19(25-18(12)24-16-11-27-7-5-14(16)9-21)23-15-2-3-17-13(8-15)4-6-20(26)28-17;;;/h2-4,6,8,10,14,16,26H,5,7,11H2,1H3,(H2,22,23,24,25);3*1H/t14-,16+;;;/m1.../s1.

What are the key properties of (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen?

(3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen has a molecular weight of 383.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen is sourced from PubChem (CID 170626065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).