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

C12H19N5S — CID 117101882

IUPAC4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
SMILESCN1CCN(c2nc(=S)[nH]c3c2CCNC3)CC1
InChIInChI=1S/C12H19N5S/c1-16-4-6-17(7-5-16)11-9-2-3-13-8-10(9)14-12(18)15-11/h13H,2-8H2,1H3,(H,14,15,18)
InChIKeyASODRDVWTINCTD-UHFFFAOYSA-N
MW265.39 g/mol
LogP0.54
Rot. Bonds1

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

4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione (PubChem CID 117101882) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
PubChem CID117101882
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
SMILESCN1CCN(c2nc(=S)[nH]c3c2CCNC3)CC1
InChIInChI=1S/C12H19N5S/c1-16-4-6-17(7-5-16)11-9-2-3-13-8-10(9)14-12(18)15-11/h13H,2-8H2,1H3,(H,14,15,18)
InChIKeyASODRDVWTINCTD-UHFFFAOYSA-N
XLogP0.54
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 50.54
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 4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione (CID 117101882) is 4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione is CN1CCN(c2nc(=S)[nH]c3c2CCNC3)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The InChIKey is ASODRDVWTINCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-16-4-6-17(7-5-16)11-9-2-3-13-8-10(9)14-12(18)15-11/h13H,2-8H2,1H3,(H,14,15,18).
What are the key properties of 4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione has a molecular weight of 265.39 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 117101882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).