3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C23H32N6O4S — CID 162372206

IUPAC3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(NCCCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C23H32N6O4S/c1-2-33-21(32)18-16-28-22(25-12-6-10-17-8-4-3-5-9-17)29-20(18)24-13-7-14-26-23(34)27-15-11-19(30)31/h3-5,8-9,16H,2,6-7,10-15H2,1H3,(H,30,31)(H2,26,27,34)(H2,24,25,28,29)
InChIKeyGLDUAZVLNPRMHM-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.44
Rot. Bonds15

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

3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 162372206) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID162372206
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(NCCCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C23H32N6O4S/c1-2-33-21(32)18-16-28-22(25-12-6-10-17-8-4-3-5-9-17)29-20(18)24-13-7-14-26-23(34)27-15-11-19(30)31/h3-5,8-9,16H,2,6-7,10-15H2,1H3,(H,30,31)(H2,26,27,34)(H2,24,25,28,29)
InChIKeyGLDUAZVLNPRMHM-UHFFFAOYSA-N
XLogP2.44
TPSA137.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.44
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'}

Analyze 3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid with MolForge

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Related Compounds

3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164613845
ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate
CID 100564365
ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid
CID 175430749
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
CID 24708096
2-(benzylamino)-4-methyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 20959691
ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 178100274
N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 45488377
ethyl 4-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899426
ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112958536
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 162372206) is 3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is CCOC(=O)c1cnc(NCCCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is GLDUAZVLNPRMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-2-33-21(32)18-16-28-22(25-12-6-10-17-8-4-3-5-9-17)29-20(18)24-13-7-14-26-23(34)27-15-11-19(30)31/h3-5,8-9,16H,2,6-7,10-15H2,1H3,(H,30,31)(H2,26,27,34)(H2,24,25,28,29).
What are the key properties of 3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 488.61 g/mol, XLogP of 2.44, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 162372206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).