3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C24H28N6O2S — CID 164610392

IUPAC3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1-c1ccccc1
InChIInChI=1S/C24H28N6O2S/c31-21(32)12-15-27-24(33)26-14-7-13-25-22-20(19-10-5-2-6-11-19)17-29-23(30-22)28-16-18-8-3-1-4-9-18/h1-6,8-11,17H,7,12-16H2,(H,31,32)(H2,26,27,33)(H2,25,28,29,30)
InChIKeyCYONLIUBSZRNKW-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.50
Rot. Bonds12

About 3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164610392) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164610392
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1-c1ccccc1
InChIInChI=1S/C24H28N6O2S/c31-21(32)12-15-27-24(33)26-14-7-13-25-22-20(19-10-5-2-6-11-19)17-29-23(30-22)28-16-18-8-3-1-4-9-18/h1-6,8-11,17H,7,12-16H2,(H,31,32)(H2,26,27,33)(H2,25,28,29,30)
InChIKeyCYONLIUBSZRNKW-UHFFFAOYSA-N
XLogP3.50
TPSA111.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164610392) is 3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1-c1ccccc1.
What is the InChIKey of 3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is CYONLIUBSZRNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c31-21(32)12-15-27-24(33)26-14-7-13-25-22-20(19-10-5-2-6-11-19)17-29-23(30-22)28-16-18-8-3-1-4-9-18/h1-6,8-11,17H,7,12-16H2,(H,31,32)(H2,26,27,33)(H2,25,28,29,30).
What are the key properties of 3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 464.60 g/mol, XLogP of 3.50, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164610392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).