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

C21H27BrN6O4S — CID 162372200

IUPAC3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(Nc2ccc(Br)cc2C)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C21H27BrN6O4S/c1-3-32-19(31)15-12-26-20(27-16-6-5-14(22)11-13(16)2)28-18(15)23-8-4-9-24-21(33)25-10-7-17(29)30/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,29,30)(H2,24,25,33)(H2,23,26,27,28)
InChIKeySYKQHPWIDDWEPX-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.21
Rot. Bonds12

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

3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 162372200) has the molecular formula C21H27BrN6O4S and a molecular weight of 539.46 g/mol. Its IUPAC name is 3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID162372200
Molecular FormulaC21H27BrN6O4S
Molecular Weight539.46 g/mol
Exact Mass538.10
IUPAC Name3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(Nc2ccc(Br)cc2C)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C21H27BrN6O4S/c1-3-32-19(31)15-12-26-20(27-16-6-5-14(22)11-13(16)2)28-18(15)23-8-4-9-24-21(33)25-10-7-17(29)30/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,29,30)(H2,24,25,33)(H2,23,26,27,28)
InChIKeySYKQHPWIDDWEPX-UHFFFAOYSA-N
XLogP3.21
TPSA137.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 53.21
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-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-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
SIRT5 inhibitor 6
CID 164628158
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-Anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
CID 162372205
3-[3-[[5-Ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372210
3-[3-[[2-(4-Bromoanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172439347
3-[3-[[5-Ethoxycarbonyl-2-(2-fluoroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172448699
3-[3-[[2-(3-Bromoanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172450315
3-[3-[[2-(2,6-Dimethylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172451305
3-[3-[[5-Ethoxycarbonyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172454090

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 162372200) is 3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is CCOC(=O)c1cnc(Nc2ccc(Br)cc2C)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is SYKQHPWIDDWEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6O4S/c1-3-32-19(31)15-12-26-20(27-16-6-5-14(22)11-13(16)2)28-18(15)23-8-4-9-24-21(33)25-10-7-17(29)30/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,29,30)(H2,24,25,33)(H2,23,26,27,28).
What are the key properties of 3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 539.46 g/mol, XLogP of 3.21, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4-bromo-2-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 162372200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).