3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol

C20H24N6O2S — CID 91003910

IUPAC3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol
SMILESOCCCSc1cc(N2CCOCC2)nc(/N=N/Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C20H24N6O2S/c27-8-3-11-29-19-12-18(26-6-9-28-10-7-26)23-20(24-19)25-22-14-15-13-21-17-5-2-1-4-16(15)17/h1-2,4-5,12-13,21,27H,3,6-11,14H2/b25-22+
InChIKeyQZNVYTIFXKREPT-YYDJUVGSSA-N
MW412.52 g/mol
LogP3.55
Rot. Bonds8

About 3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol

3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol (PubChem CID 91003910) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol
PubChem CID91003910
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol
SMILESOCCCSc1cc(N2CCOCC2)nc(/N=N/Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C20H24N6O2S/c27-8-3-11-29-19-12-18(26-6-9-28-10-7-26)23-20(24-19)25-22-14-15-13-21-17-5-2-1-4-16(15)17/h1-2,4-5,12-13,21,27H,3,6-11,14H2/b25-22+
InChIKeyQZNVYTIFXKREPT-YYDJUVGSSA-N
XLogP3.55
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol (CID 91003910) is 3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol is OCCCSc1cc(N2CCOCC2)nc(/N=N/Cc2c[nH]c3ccccc23)n1.
What is the InChIKey of 3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol?
The InChIKey is QZNVYTIFXKREPT-YYDJUVGSSA-N. The full InChI is InChI=1S/C20H24N6O2S/c27-8-3-11-29-19-12-18(26-6-9-28-10-7-26)23-20(24-19)25-22-14-15-13-21-17-5-2-1-4-16(15)17/h1-2,4-5,12-13,21,27H,3,6-11,14H2/b25-22+.
What are the key properties of 3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol?
3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol has a molecular weight of 412.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-3-ylmethyldiazenyl)-6-morpholin-4-ylpyrimidin-4-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 91003910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).