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

C19H23N7O2S — CID 164616138

IUPAC3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESN#Cc1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C19H23N7O2S/c20-11-15-13-25-18(24-12-14-5-2-1-3-6-14)26-17(15)21-8-4-9-22-19(29)23-10-7-16(27)28/h1-3,5-6,13H,4,7-10,12H2,(H,27,28)(H2,22,23,29)(H2,21,24,25,26)
InChIKeyBZJZBTRIHLMVNA-UHFFFAOYSA-N
MW413.51 g/mol
LogP1.70
Rot. Bonds11

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

3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164616138) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164616138
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESN#Cc1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C19H23N7O2S/c20-11-15-13-25-18(24-12-14-5-2-1-3-6-14)26-17(15)21-8-4-9-22-19(29)23-10-7-16(27)28/h1-3,5-6,13H,4,7-10,12H2,(H,27,28)(H2,22,23,29)(H2,21,24,25,26)
InChIKeyBZJZBTRIHLMVNA-UHFFFAOYSA-N
XLogP1.70
TPSA134.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164616138) is 3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is N#Cc1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is BZJZBTRIHLMVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c20-11-15-13-25-18(24-12-14-5-2-1-3-6-14)26-17(15)21-8-4-9-22-19(29)23-10-7-16(27)28/h1-3,5-6,13H,4,7-10,12H2,(H,27,28)(H2,22,23,29)(H2,21,24,25,26).
What are the key properties of 3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 413.51 g/mol, XLogP of 1.70, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164616138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).