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

C12H18N4S — CID 137002752

IUPAC4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine
SMILESCc1nccc(C/N=C2/NC(C)C(C)CS2)n1
InChIInChI=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)
InChIKeyLMEVAGNXLKISPR-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.00
Rot. Bonds2

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 Name4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine
PubChem CID137002752
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine
SMILESCc1nccc(C/N=C2/NC(C)C(C)CS2)n1
InChIInChI=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)
InChIKeyLMEVAGNXLKISPR-UHFFFAOYSA-N
XLogP2.00
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).