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

C11H18N2OS — CID 106475725

IUPAC2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)cc(C)[nH]1)C(C)(C)C
InChIInChI=1S/C11H18N2OS/c1-7-6-8(15)13-10(12-7)9(14-5)11(2,3)4/h6,9H,1-5H3,(H,12,13,15)
InChIKeyZWWSSRRVMMRZBK-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.18
Rot. Bonds2

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

2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475725) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475725
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)cc(C)[nH]1)C(C)(C)C
InChIInChI=1S/C11H18N2OS/c1-7-6-8(15)13-10(12-7)9(14-5)11(2,3)4/h6,9H,1-5H3,(H,12,13,15)
InChIKeyZWWSSRRVMMRZBK-UHFFFAOYSA-N
XLogP3.18
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.18
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

2-(1-ethoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475129
2-(1-ethoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475140
2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475145
2-(1-methoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475208
2-(1-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475216
2-(1-methoxy-2-methylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475217
2-(1-ethoxy-2-methylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475260
2-(1-ethoxyethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475387
2-(1-ethoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475398
2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475401
2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475403
2-(1-methoxyethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475462

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475725) is 2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione is COC(c1nc(=S)cc(C)[nH]1)C(C)(C)C.
What is the InChIKey of 2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is ZWWSSRRVMMRZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-7-6-8(15)13-10(12-7)9(14-5)11(2,3)4/h6,9H,1-5H3,(H,12,13,15).
What are the key properties of 2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione?
2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 226.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).