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

C21H28N6O4S — CID 164628158

IUPAC3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C21H28N6O4S/c1-2-31-19(30)16-14-26-20(25-13-15-7-4-3-5-8-15)27-18(16)22-10-6-11-23-21(32)24-12-9-17(28)29/h3-5,7-8,14H,2,6,9-13H2,1H3,(H,28,29)(H2,23,24,32)(H2,22,25,26,27)
InChIKeyCEAPZJWXJWNRMC-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.01
Rot. Bonds13

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

3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164628158) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164628158
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C21H28N6O4S/c1-2-31-19(30)16-14-26-20(25-13-15-7-4-3-5-8-15)27-18(16)22-10-6-11-23-21(32)24-12-9-17(28)29/h3-5,7-8,14H,2,6,9-13H2,1H3,(H,28,29)(H2,23,24,32)(H2,22,25,26,27)
InChIKeyCEAPZJWXJWNRMC-UHFFFAOYSA-N
XLogP2.01
TPSA137.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164628158) is 3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is CEAPZJWXJWNRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-2-31-19(30)16-14-26-20(25-13-15-7-4-3-5-8-15)27-18(16)22-10-6-11-23-21(32)24-12-9-17(28)29/h3-5,7-8,14H,2,6,9-13H2,1H3,(H,28,29)(H2,23,24,32)(H2,22,25,26,27).
What are the key properties of 3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 460.56 g/mol, XLogP of 2.01, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(benzylamino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164628158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).