6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione

C11H11N3OS — CID 106520596

IUPAC6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione
SMILESCOc1cncc(-c2cc(=S)nc(C)[nH]2)c1
InChIInChI=1S/C11H11N3OS/c1-7-13-10(4-11(16)14-7)8-3-9(15-2)6-12-5-8/h3-6H,1-2H3,(H,13,14,16)
InChIKeyZBJDUJPHGSLYST-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.52
Rot. Bonds2

About 6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione

6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione (PubChem CID 106520596) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione
PubChem CID106520596
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione
SMILESCOc1cncc(-c2cc(=S)nc(C)[nH]2)c1
InChIInChI=1S/C11H11N3OS/c1-7-13-10(4-11(16)14-7)8-3-9(15-2)6-12-5-8/h3-6H,1-2H3,(H,13,14,16)
InChIKeyZBJDUJPHGSLYST-UHFFFAOYSA-N
XLogP2.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione (CID 106520596) is 6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione is COc1cncc(-c2cc(=S)nc(C)[nH]2)c1.
What is the InChIKey of 6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is ZBJDUJPHGSLYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-7-13-10(4-11(16)14-7)8-3-9(15-2)6-12-5-8/h3-6H,1-2H3,(H,13,14,16).
What are the key properties of 6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione?
6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione has a molecular weight of 233.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106520596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).