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

C21H27FN6O4S — CID 162372210

IUPAC3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(Nc2cccc(F)c2C)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C21H27FN6O4S/c1-3-32-19(31)14-12-26-20(27-16-7-4-6-15(22)13(16)2)28-18(14)23-9-5-10-24-21(33)25-11-8-17(29)30/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,29,30)(H2,24,25,33)(H2,23,26,27,28)
InChIKeyYNOSJBONZHCCCN-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.59
Rot. Bonds12

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

3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 162372210) has the molecular formula C21H27FN6O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID162372210
Molecular FormulaC21H27FN6O4S
Molecular Weight478.55 g/mol
Exact Mass478.18
IUPAC Name3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(Nc2cccc(F)c2C)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C21H27FN6O4S/c1-3-32-19(31)14-12-26-20(27-16-7-4-6-15(22)13(16)2)28-18(14)23-9-5-10-24-21(33)25-11-8-17(29)30/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,29,30)(H2,24,25,33)(H2,23,26,27,28)
InChIKeyYNOSJBONZHCCCN-UHFFFAOYSA-N
XLogP2.59
TPSA137.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.59
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

5-Pyrimidinecarboxylic acid, 4-(alpha,alpha,alpha-trifluoro-m-toluidino)-
CID 201641
Ethyl 4-amino-2-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 3146083
Ethyl 4-[(3-fluorophenyl)amino]-2-methylthiopyrimidine-5-carboxylate
CID 762224
Diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate
CID 44531172
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-Anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
CID 162372205

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 162372210) is 3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is CCOC(=O)c1cnc(Nc2cccc(F)c2C)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is YNOSJBONZHCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O4S/c1-3-32-19(31)14-12-26-20(27-16-7-4-6-15(22)13(16)2)28-18(14)23-9-5-10-24-21(33)25-11-8-17(29)30/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,29,30)(H2,24,25,33)(H2,23,26,27,28).
What are the key properties of 3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[5-ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 478.55 g/mol, XLogP of 2.59, 12 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-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 162372210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).