3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C21H26ClN7O3S — CID 162372207

IUPAC3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NC1CC1
InChIInChI=1S/C21H26ClN7O3S/c22-15-4-1-2-5-16(15)28-20-26-12-14(19(32)27-13-6-7-13)18(29-20)23-9-3-10-24-21(33)25-11-8-17(30)31/h1-2,4-5,12-13H,3,6-11H2,(H,27,32)(H,30,31)(H2,24,25,33)(H2,23,26,28,29)
InChIKeyXEJRYCZRDXGDDE-UHFFFAOYSA-N
MW492.01 g/mol
LogP2.51
Rot. Bonds12

About 3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 162372207) has the molecular formula C21H26ClN7O3S and a molecular weight of 492.01 g/mol. Its IUPAC name is 3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID162372207
Molecular FormulaC21H26ClN7O3S
Molecular Weight492.01 g/mol
Exact Mass491.15
IUPAC Name3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NC1CC1
InChIInChI=1S/C21H26ClN7O3S/c22-15-4-1-2-5-16(15)28-20-26-12-14(19(32)27-13-6-7-13)18(29-20)23-9-3-10-24-21(33)25-11-8-17(30)31/h1-2,4-5,12-13H,3,6-11H2,(H,27,32)(H,30,31)(H2,24,25,33)(H2,23,26,28,29)
InChIKeyXEJRYCZRDXGDDE-UHFFFAOYSA-N
XLogP2.51
TPSA140.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.01
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

2-(2-chloroanilino)-N-hydroxypyrimidine-5-carboxamide
CID 57380060
3-[3-[[2-(2-Chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372209
3-[3-[[5-(Benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372216
US9868729, Example 171
CID 44594083
US9868729, Example 172
CID 44594516
US9868729, Example 34
CID 44594939
US9868729, Example 92
CID 58014735
US9868729, Example 35
CID 58014744
SIRT5 inhibitor 7
CID 168679824
3-[3-[[2-(2-chloroanilino)-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172442092
3-[3-[[2-(2-chloroanilino)-5-[[(1S)-1-phenylethyl]carbamoyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172442782
3-[3-[[2-(2-chloroanilino)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172442879

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 162372207) is 3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NC1CC1.
What is the InChIKey of 3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is XEJRYCZRDXGDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O3S/c22-15-4-1-2-5-16(15)28-20-26-12-14(19(32)27-13-6-7-13)18(29-20)23-9-3-10-24-21(33)25-11-8-17(30)31/h1-2,4-5,12-13H,3,6-11H2,(H,27,32)(H,30,31)(H2,24,25,33)(H2,23,26,28,29).
What are the key properties of 3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 492.01 g/mol, XLogP of 2.51, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2-chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 162372207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).