4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione

C14H16N2OS — CID 116894689

IUPAC4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
SMILESCOc1cc(C)c(C)cc1-c1cc(C)[nH]c(=S)n1
InChIInChI=1S/C14H16N2OS/c1-8-5-11(13(17-4)6-9(8)2)12-7-10(3)15-14(18)16-12/h5-7H,1-4H3,(H,15,16,18)
InChIKeyKWQAGLPUFJNIFP-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.74
Rot. Bonds2

About 4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione

4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione (PubChem CID 116894689) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
PubChem CID116894689
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
SMILESCOc1cc(C)c(C)cc1-c1cc(C)[nH]c(=S)n1
InChIInChI=1S/C14H16N2OS/c1-8-5-11(13(17-4)6-9(8)2)12-7-10(3)15-14(18)16-12/h5-7H,1-4H3,(H,15,16,18)
InChIKeyKWQAGLPUFJNIFP-UHFFFAOYSA-N
XLogP3.74
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidin-2-one
CID 116894751
4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione
CID 107516819
4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione
CID 145444993
4-(2-methoxy-4,5-dimethylphenyl)-2-methyl-1,3-thiazole
CID 82129096
4-(3,5-difluorophenyl)-6-methyl-1H-pyrimidine-2-thione
CID 106514111
4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
CID 106884676
2-(2-methoxy-4,5-dimethylphenyl)-6-methylpyrimidin-4-amine
CID 82293771
4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106514710
3-(4-methoxy-2,5-dimethylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 106521275
3-(2-methoxy-4,5-dimethylphenyl)-N,5-dimethyl-1H-pyrazol-4-amine
CID 116826932
3-bromo-6-(2-methoxy-4,5-dimethylphenyl)pyridazine
CID 82094371
4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1,3,5-triazin-2-amine
CID 82478513

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione (CID 116894689) is 4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione is COc1cc(C)c(C)cc1-c1cc(C)[nH]c(=S)n1.
What is the InChIKey of 4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione?
The InChIKey is KWQAGLPUFJNIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-8-5-11(13(17-4)6-9(8)2)12-7-10(3)15-14(18)16-12/h5-7H,1-4H3,(H,15,16,18).
What are the key properties of 4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione?
4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione has a molecular weight of 260.36 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 116894689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).