4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine

C₁₂H₁₈N₄S — CID 137002752

About 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine

4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine (PubChem CID 137002752) has the molecular formula C₁₂H₁₈N₄S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine.

Molecular Properties

• Compound Name: 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine
• PubChem CID: 137002752
• Molecular Formula: C₁₂H₁₈N₄S
• Molecular Weight: 250.37 g/mol
• Exact Mass: 250.13
• IUPAC Name: 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine
• SMILES: Cc1nccc(C/N=C2/NC(C)C(C)CS2)n1
• InChI: InChI=1S/C12H18N4S/c1-8-7-17-12(15-9(8)2)14-6-11-4-5-13-10(3)16-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
• InChIKey: LMEVAGNXLKISPR-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 50.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.37
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine?

The IUPAC name of 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine (CID 137002752) is 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine.

What is the SMILES notation for 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine?

The canonical SMILES for 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine is Cc1nccc(C/N=C2/NC(C)C(C)CS2)n1.

What is the InChIKey of 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine?

The InChIKey is LMEVAGNXLKISPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-8-7-17-12(15-9(8)2)14-6-11-4-5-13-10(3)16-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,15).

What are the key properties of 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine?

4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine has a molecular weight of 250.37 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 137002752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137002752 — identifiers, structure, computed properties (public domain)

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