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

C20H26N6O4S — CID 162372205

IUPAC3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(Nc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C20H26N6O4S/c1-2-30-18(29)15-13-24-19(25-14-7-4-3-5-8-14)26-17(15)21-10-6-11-22-20(31)23-12-9-16(27)28/h3-5,7-8,13H,2,6,9-12H2,1H3,(H,27,28)(H2,22,23,31)(H2,21,24,25,26)
InChIKeyHRHFSSAZDBIMKE-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.14
Rot. Bonds12

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

3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid (PubChem CID 162372205) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
PubChem CID162372205
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(Nc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C20H26N6O4S/c1-2-30-18(29)15-13-24-19(25-14-7-4-3-5-8-14)26-17(15)21-10-6-11-22-20(31)23-12-9-16(27)28/h3-5,7-8,13H,2,6,9-12H2,1H3,(H,27,28)(H2,22,23,31)(H2,21,24,25,26)
InChIKeyHRHFSSAZDBIMKE-UHFFFAOYSA-N
XLogP2.14
TPSA137.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.14
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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Related Compounds

4-Amino-2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1572935
Ethyl 4-[(3-fluorophenyl)amino]-2-methylthiopyrimidine-5-carboxylate
CID 762224
4-Amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 2067268
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164613845
3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164618071
SIRT5 inhibitor 6
CID 164628158
3-[3-[[2-(4-Bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372200
3-[3-[[2-(2-Bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372201
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372202
3-[3-[[2-(3-Bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372204
3-[3-[[2-(2-Chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372209
3-[3-[[5-Ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372210

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid (CID 162372205) is 3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid is CCOC(=O)c1cnc(Nc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is HRHFSSAZDBIMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-2-30-18(29)15-13-24-19(25-14-7-4-3-5-8-14)26-17(15)21-10-6-11-22-20(31)23-12-9-16(27)28/h3-5,7-8,13H,2,6,9-12H2,1H3,(H,27,28)(H2,22,23,31)(H2,21,24,25,26).
What are the key properties of 3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid?
3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 446.53 g/mol, XLogP of 2.14, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 162372205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).