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

C13H20N4S — CID 106476973

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CN3CCN2CC3)nc1=S
InChIInChI=1S/C13H20N4S/c1-3-10-9(2)14-12(15-13(10)18)11-8-16-4-6-17(11)7-5-16/h11H,3-8H2,1-2H3,(H,14,15,18)
InChIKeyVCYIPVKELKWHQR-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.68
Rot. Bonds2

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

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476973) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476973
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CN3CCN2CC3)nc1=S
InChIInChI=1S/C13H20N4S/c1-3-10-9(2)14-12(15-13(10)18)11-8-16-4-6-17(11)7-5-16/h11H,3-8H2,1-2H3,(H,14,15,18)
InChIKeyVCYIPVKELKWHQR-UHFFFAOYSA-N
XLogP1.68
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.68
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-propyl-1H-pyrimidine-4-thione
CID 106475193
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
6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106475972
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476723
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476741
2-(1,4-dimethylpiperazin-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476915
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476990
2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477168
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477224
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477240

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106476973) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(C2CN3CCN2CC3)nc1=S.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is VCYIPVKELKWHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-3-10-9(2)14-12(15-13(10)18)11-8-16-4-6-17(11)7-5-16/h11H,3-8H2,1-2H3,(H,14,15,18).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 264.40 g/mol, XLogP of 1.68, 2 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-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).