2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

C13H19N5S — CID 106482782

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESS=c1nc(C2CN3CCN2CC3)[nH]c2c1CNCC2
InChIInChI=1S/C13H19N5S/c19-13-9-7-14-2-1-10(9)15-12(16-13)11-8-17-3-5-18(11)6-4-17/h11,14H,1-8H2,(H,15,16,19)
InChIKeyHDMRXTOEKFVVDW-UHFFFAOYSA-N
MW277.40 g/mol
LogP0.46
Rot. Bonds1

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482782) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482782
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESS=c1nc(C2CN3CCN2CC3)[nH]c2c1CNCC2
InChIInChI=1S/C13H19N5S/c19-13-9-7-14-2-1-10(9)15-12(16-13)11-8-17-3-5-18(11)6-4-17/h11,14H,1-8H2,(H,15,16,19)
InChIKeyHDMRXTOEKFVVDW-UHFFFAOYSA-N
XLogP0.46
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
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)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476723
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)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477224
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
2-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478739
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-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482720
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482800

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 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) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is S=c1nc(C2CN3CCN2CC3)[nH]c2c1CNCC2.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is HDMRXTOEKFVVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c19-13-9-7-14-2-1-10(9)15-12(16-13)11-8-17-3-5-18(11)6-4-17/h11,14H,1-8H2,(H,15,16,19).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 277.40 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).