2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione

C12H18N4S — CID 106476723

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CN3CCN2CC3)nc(=S)c1C
InChIInChI=1S/C12H18N4S/c1-8-9(2)13-11(14-12(8)17)10-7-15-3-5-16(10)6-4-15/h10H,3-7H2,1-2H3,(H,13,14,17)
InChIKeyFQVJNCYBTXHCEX-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.43
Rot. Bonds1

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476723) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476723
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CN3CCN2CC3)nc(=S)c1C
InChIInChI=1S/C12H18N4S/c1-8-9(2)13-11(14-12(8)17)10-7-15-3-5-16(10)6-4-15/h10H,3-7H2,1-2H3,(H,13,14,17)
InChIKeyFQVJNCYBTXHCEX-UHFFFAOYSA-N
XLogP1.43
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.43
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-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475446
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475700
6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106475954
2-(1,4-dimethylpiperazin-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476669
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476741
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476973
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477983
2-(1,4-dimethylpiperazin-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478172
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479129
5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106479644
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480148
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482782

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476723) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CN3CCN2CC3)nc(=S)c1C.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is FQVJNCYBTXHCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-8-9(2)13-11(14-12(8)17)10-7-15-3-5-16(10)6-4-15/h10H,3-7H2,1-2H3,(H,13,14,17).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 250.37 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).