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

C13H18N4S — CID 106478487

IUPAC6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(C2CN3CCN2CC3)n1
InChIInChI=1S/C13H18N4S/c18-12-7-10(9-1-2-9)14-13(15-12)11-8-16-3-5-17(11)6-4-16/h7,9,11H,1-6,8H2,(H,14,15,18)
InChIKeyDDYRGBQMMFVSOD-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.69
Rot. Bonds2

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

6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106478487) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106478487
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(C2CN3CCN2CC3)n1
InChIInChI=1S/C13H18N4S/c18-12-7-10(9-1-2-9)14-13(15-12)11-8-16-3-5-17(11)6-4-16/h7,9,11H,1-6,8H2,(H,14,15,18)
InChIKeyDDYRGBQMMFVSOD-UHFFFAOYSA-N
XLogP1.69
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.69
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-dimethylpiperazin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475132
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475193
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475212
2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475390
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475446
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475466
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-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
6-cyclopropyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106478504
5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106480405

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione (CID 106478487) is 6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione is S=c1cc(C2CC2)[nH]c(C2CN3CCN2CC3)n1.
What is the InChIKey of 6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is DDYRGBQMMFVSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c18-12-7-10(9-1-2-9)14-13(15-12)11-8-16-3-5-17(11)6-4-16/h7,9,11H,1-6,8H2,(H,14,15,18).
What are the key properties of 6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 262.38 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).