2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C16H26N2O2S — CID 106477679

IUPAC2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)cc(COC)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C16H26N2O2S/c1-5-20-16(8-6-15(2,3)7-9-16)14-17-12(11-19-4)10-13(21)18-14/h10H,5-9,11H2,1-4H3,(H,17,18,21)
InChIKeyYWKXATCBPQNXKO-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.12
Rot. Bonds5

About 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477679) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477679
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)cc(COC)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C16H26N2O2S/c1-5-20-16(8-6-15(2,3)7-9-16)14-17-12(11-19-4)10-13(21)18-14/h10H,5-9,11H2,1-4H3,(H,17,18,21)
InChIKeyYWKXATCBPQNXKO-UHFFFAOYSA-N
XLogP4.12
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475142
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475179
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475400
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475432
2-(1-ethoxy-4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475475
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475656
2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475726
6-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475939
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476157
6-ethyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476187
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476679
2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476711

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477679) is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)cc(COC)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is YWKXATCBPQNXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-5-20-16(8-6-15(2,3)7-9-16)14-17-12(11-19-4)10-13(21)18-14/h10H,5-9,11H2,1-4H3,(H,17,18,21).
What are the key properties of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 310.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).