3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C20H24N6O2S — CID 164609293

IUPAC3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESN#Cc1cnc(CCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C20H24N6O2S/c21-13-16-14-25-17(8-7-15-5-2-1-3-6-15)26-19(16)22-10-4-11-23-20(29)24-12-9-18(27)28/h1-3,5-6,14H,4,7-12H2,(H,27,28)(H,22,25,26)(H2,23,24,29)
InChIKeyPFZIGNKIRJQEOD-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.87
Rot. Bonds11

About 3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164609293) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164609293
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESN#Cc1cnc(CCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C20H24N6O2S/c21-13-16-14-25-17(8-7-15-5-2-1-3-6-15)26-19(16)22-10-4-11-23-20(29)24-12-9-18(27)28/h1-3,5-6,14H,4,7-12H2,(H,27,28)(H,22,25,26)(H2,23,24,29)
InChIKeyPFZIGNKIRJQEOD-UHFFFAOYSA-N
XLogP1.87
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.87
H-Bond Donors ≤ 54
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-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164609293) is 3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is N#Cc1cnc(CCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is PFZIGNKIRJQEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c21-13-16-14-25-17(8-7-15-5-2-1-3-6-15)26-19(16)22-10-4-11-23-20(29)24-12-9-18(27)28/h1-3,5-6,14H,4,7-12H2,(H,27,28)(H,22,25,26)(H2,23,24,29).
What are the key properties of 3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 412.52 g/mol, XLogP of 1.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164609293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).