2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

C13H22N2OS — CID 106477037

IUPAC2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c(CC)c(C)[nH]1)C(C)C
InChIInChI=1S/C13H22N2OS/c1-6-10-9(5)14-12(15-13(10)17)11(8(3)4)16-7-2/h8,11H,6-7H2,1-5H3,(H,14,15,17)
InChIKeySKFQSBMVJLSJMR-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.74
Rot. Bonds5

About 2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106477037) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106477037
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c(CC)c(C)[nH]1)C(C)C
InChIInChI=1S/C13H22N2OS/c1-6-10-9(5)14-12(15-13(10)17)11(8(3)4)16-7-2/h8,11H,6-7H2,1-5H3,(H,14,15,17)
InChIKeySKFQSBMVJLSJMR-UHFFFAOYSA-N
XLogP3.74
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
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

6-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106477932
6-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 113839318
2-(2-ethoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475090
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
6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione
CID 106475330
2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475360

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106477037) is 2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCOC(c1nc(=S)c(CC)c(C)[nH]1)C(C)C.
What is the InChIKey of 2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is SKFQSBMVJLSJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-6-10-9(5)14-12(15-13(10)17)11(8(3)4)16-7-2/h8,11H,6-7H2,1-5H3,(H,14,15,17).
What are the key properties of 2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 254.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).