(5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide

C21H23N7O3 — CID 143015955

About (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide

(5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide (PubChem CID 143015955) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide.

Molecular Properties

• Compound Name: (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide
• PubChem CID: 143015955
• Molecular Formula: C21H23N7O3
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.19
• IUPAC Name: (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide
• SMILES: CCN1/C(=C(\C#N)c2nc(NC(=O)[C@@H]3OCNC[C@H]3O)ncc2C)Nc2ccccc21
• InChI: InChI=1S/C21H23N7O3/c1-3-28-15-7-5-4-6-14(15)25-19(28)13(8-22)17-12(2)9-24-21(26-17)27-20(30)18-16(29)10-23-11-31-18/h4-7,9,16,18,23,25,29H,3,10-11H2,1-2H3,(H,24,26,27,30)/b19-13+/t16-,18-/m1/s1
• InChIKey: NQUBPIANIBAEBF-CYJQLDTJSA-N
• XLogP: 1.17
• TPSA: 135.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide?

The IUPAC name of (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide (CID 143015955) is (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide.

What is the SMILES notation for (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide?

The canonical SMILES for (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide is CCN1/C(=C(\C#N)c2nc(NC(=O)[C@@H]3OCNC[C@H]3O)ncc2C)Nc2ccccc21.

What is the InChIKey of (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide?

The InChIKey is NQUBPIANIBAEBF-CYJQLDTJSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-3-28-15-7-5-4-6-14(15)25-19(28)13(8-22)17-12(2)9-24-21(26-17)27-20(30)18-16(29)10-23-11-31-18/h4-7,9,16,18,23,25,29H,3,10-11H2,1-2H3,(H,24,26,27,30)/b19-13+/t16-,18-/m1/s1.

What are the key properties of (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide?

(5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-5-hydroxy-1,3-oxazinane-6-carboxamide is sourced from PubChem (CID 143015955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).