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

C13H22N2OS — CID 106476998

IUPAC5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C(OC)C(C)(C)C)nc1=S
InChIInChI=1S/C13H22N2OS/c1-7-9-8(2)14-11(15-12(9)17)10(16-6)13(3,4)5/h10H,7H2,1-6H3,(H,14,15,17)
InChIKeyULNCOPNWWSNMSE-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.74
Rot. Bonds3

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

5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476998) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476998
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C(OC)C(C)(C)C)nc1=S
InChIInChI=1S/C13H22N2OS/c1-7-9-8(2)14-11(15-12(9)17)10(16-6)13(3,4)5/h10H,7H2,1-6H3,(H,14,15,17)
InChIKeyULNCOPNWWSNMSE-UHFFFAOYSA-N
XLogP3.74
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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-ethoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475398
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
2-(1-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475470
2-(1-methoxy-2-methylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475471
2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475473
2-(1-ethoxy-2-methylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475514

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione (CID 106476998) is 5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(C(OC)C(C)(C)C)nc1=S.
What is the InChIKey of 5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is ULNCOPNWWSNMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-7-9-8(2)14-11(15-12(9)17)10(16-6)13(3,4)5/h10H,7H2,1-6H3,(H,14,15,17).
What are the key properties of 5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione?
5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 254.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).