2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C16H22N2OS — CID 106477660

IUPAC2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C16H22N2OS/c1-19-9-13-5-14(20)18-15(17-13)16-6-10-2-11(7-16)4-12(3-10)8-16/h5,10-12H,2-4,6-9H2,1H3,(H,17,18,20)
InChIKeyPWGVJCBGGVZDLB-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.75
Rot. Bonds3

About 2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477660) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477660
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C16H22N2OS/c1-19-9-13-5-14(20)18-15(17-13)16-6-10-2-11(7-16)4-12(3-10)8-16/h5,10-12H,2-4,6-9H2,1H3,(H,17,18,20)
InChIKeyPWGVJCBGGVZDLB-UHFFFAOYSA-N
XLogP3.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.75
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-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477592
6-(methoxymethyl)-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477666
6-(methoxymethyl)-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477687
2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477733
6-(methoxymethyl)-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477770
2-(3-ethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477807
2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480588
2-(4-ethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 113839251
2-(1-adamantyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136102923

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477660) is 2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is PWGVJCBGGVZDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-19-9-13-5-14(20)18-15(17-13)16-6-10-2-11(7-16)4-12(3-10)8-16/h5,10-12H,2-4,6-9H2,1H3,(H,17,18,20).
What are the key properties of 2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 290.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).