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

C13H21N5S — CID 106482720

IUPAC2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCN1CCN(C)C(c2nc(=S)c3c([nH]2)CCNC3)C1
InChIInChI=1S/C13H21N5S/c1-17-5-6-18(2)11(8-17)12-15-10-3-4-14-7-9(10)13(19)16-12/h11,14H,3-8H2,1-2H3,(H,15,16,19)
InChIKeyNTOOEAAJFPFMEY-UHFFFAOYSA-N
MW279.41 g/mol
LogP0.70
Rot. Bonds1

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

2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482720) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482720
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCN1CCN(C)C(c2nc(=S)c3c([nH]2)CCNC3)C1
InChIInChI=1S/C13H21N5S/c1-17-5-6-18(2)11(8-17)12-15-10-3-4-14-7-9(10)13(19)16-12/h11,14H,3-8H2,1-2H3,(H,15,16,19)
InChIKeyNTOOEAAJFPFMEY-UHFFFAOYSA-N
XLogP0.70
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482720) is 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is CN1CCN(C)C(c2nc(=S)c3c([nH]2)CCNC3)C1.
What is the InChIKey of 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is NTOOEAAJFPFMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-17-5-6-18(2)11(8-17)12-15-10-3-4-14-7-9(10)13(19)16-12/h11,14H,3-8H2,1-2H3,(H,15,16,19).
What are the key properties of 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 279.41 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).