3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C18H23ClN6O2S — CID 164612142

IUPAC3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1Cl
InChIInChI=1S/C18H23ClN6O2S/c19-14-12-24-17(23-11-13-5-2-1-3-6-13)25-16(14)20-8-4-9-21-18(28)22-10-7-15(26)27/h1-3,5-6,12H,4,7-11H2,(H,26,27)(H2,21,22,28)(H2,20,23,24,25)
InChIKeySZBKDKWXMUUFID-UHFFFAOYSA-N
MW422.94 g/mol
LogP2.48
Rot. Bonds11

About 3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164612142) has the molecular formula C18H23ClN6O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164612142
Molecular FormulaC18H23ClN6O2S
Molecular Weight422.94 g/mol
Exact Mass422.13
IUPAC Name3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1Cl
InChIInChI=1S/C18H23ClN6O2S/c19-14-12-24-17(23-11-13-5-2-1-3-6-13)25-16(14)20-8-4-9-21-18(28)22-10-7-15(26)27/h1-3,5-6,12H,4,7-11H2,(H,26,27)(H2,21,22,28)(H2,20,23,24,25)
InChIKeySZBKDKWXMUUFID-UHFFFAOYSA-N
XLogP2.48
TPSA111.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 52.48
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'}

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Related Compounds

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
3-[3-[[2-(Benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164626263
SIRT5 inhibitor 6
CID 164628158
3-[3-[[5-(Benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372216
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
3-[3-[[2-(Benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164614040
4-[3-(2-Carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid
CID 164614931
3-[3-[[2-(Benzylamino)-5-cyanopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164616138
3-[3-[[2-(Benzylamino)-5-fluoropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164618330

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164612142) is 3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1Cl.
What is the InChIKey of 3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is SZBKDKWXMUUFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2S/c19-14-12-24-17(23-11-13-5-2-1-3-6-13)25-16(14)20-8-4-9-21-18(28)22-10-7-15(26)27/h1-3,5-6,12H,4,7-11H2,(H,26,27)(H2,21,22,28)(H2,20,23,24,25).
What are the key properties of 3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 422.94 g/mol, XLogP of 2.48, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164612142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).