4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid

C20H25N5O4S — CID 164614931

IUPAC4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(CCc2ccccc2)ncc1C(=O)O
InChIInChI=1S/C20H25N5O4S/c26-17(27)9-12-23-20(30)22-11-4-10-21-18-15(19(28)29)13-24-16(25-18)8-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,26,27)(H,28,29)(H,21,24,25)(H2,22,23,30)
InChIKeyKSGXIVSHTKBIDV-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.70
Rot. Bonds12

About 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid

4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid (PubChem CID 164614931) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid
PubChem CID164614931
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(CCc2ccccc2)ncc1C(=O)O
InChIInChI=1S/C20H25N5O4S/c26-17(27)9-12-23-20(30)22-11-4-10-21-18-15(19(28)29)13-24-16(25-18)8-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,26,27)(H,28,29)(H,21,24,25)(H2,22,23,30)
InChIKeyKSGXIVSHTKBIDV-UHFFFAOYSA-N
XLogP1.70
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenylpyrimidine-5-carboxylic acid
CID 747389
3-[3-[[2-(Benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164612142
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164613845
3-[3-[[5-Iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164614243
3-[3-[[2-(Benzylamino)-5-bromopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164616481
3-[3-[[2-(Benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164618880
SIRT5 inhibitor 6
CID 164628158
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372202
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-[[5-Cyano-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164609293
3-[3-[[2-(Benzylamino)-5-phenylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164610392

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid (CID 164614931) is 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid is O=C(O)CCNC(=S)NCCCNc1nc(CCc2ccccc2)ncc1C(=O)O.
What is the InChIKey of 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid?
The InChIKey is KSGXIVSHTKBIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c26-17(27)9-12-23-20(30)22-11-4-10-21-18-15(19(28)29)13-24-16(25-18)8-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,26,27)(H,28,29)(H,21,24,25)(H2,22,23,30).
What are the key properties of 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid?
4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid has a molecular weight of 431.52 g/mol, XLogP of 1.70, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 164614931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).