2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione

C16H21BrN2OS — CID 106480588

IUPAC2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C23CC4CC(CC(C4)C2)C3)nc(=S)c1Br
InChIInChI=1S/C16H21BrN2OS/c1-20-8-12-13(17)14(21)19-15(18-12)16-5-9-2-10(6-16)4-11(3-9)7-16/h9-11H,2-8H2,1H3,(H,18,19,21)
InChIKeyVHYWWQYOKDXJPR-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.52
Rot. Bonds3

About 2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480588) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480588
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C23CC4CC(CC(C4)C2)C3)nc(=S)c1Br
InChIInChI=1S/C16H21BrN2OS/c1-20-8-12-13(17)14(21)19-15(18-12)16-5-9-2-10(6-16)4-11(3-9)7-16/h9-11H,2-8H2,1H3,(H,18,19,21)
InChIKeyVHYWWQYOKDXJPR-UHFFFAOYSA-N
XLogP4.52
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480588) is 2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(C23CC4CC(CC(C4)C2)C3)nc(=S)c1Br.
What is the InChIKey of 2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is VHYWWQYOKDXJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-20-8-12-13(17)14(21)19-15(18-12)16-5-9-2-10(6-16)4-11(3-9)7-16/h9-11H,2-8H2,1H3,(H,18,19,21).
What are the key properties of 2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 369.33 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).