3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C19H25N7O4S — CID 164618051

IUPAC3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(NCCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H25N7O4S/c27-16(28)8-12-23-19(31)22-10-4-9-20-17-15(26(29)30)13-24-18(25-17)21-11-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,27,28)(H2,22,23,31)(H2,20,21,24,25)
InChIKeyRJJWDTXZDWPBAR-UHFFFAOYSA-N
MW447.52 g/mol
LogP1.78
Rot. Bonds13

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

3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164618051) has the molecular formula C19H25N7O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164618051
Molecular FormulaC19H25N7O4S
Molecular Weight447.52 g/mol
Exact Mass447.17
IUPAC Name3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(NCCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H25N7O4S/c27-16(28)8-12-23-19(31)22-10-4-9-20-17-15(26(29)30)13-24-18(25-17)21-11-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,27,28)(H2,22,23,31)(H2,20,21,24,25)
InChIKeyRJJWDTXZDWPBAR-UHFFFAOYSA-N
XLogP1.78
TPSA154.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164618051) is 3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is O=C(O)CCNC(=S)NCCCNc1nc(NCCc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of 3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is RJJWDTXZDWPBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O4S/c27-16(28)8-12-23-19(31)22-10-4-9-20-17-15(26(29)30)13-24-18(25-17)21-11-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,27,28)(H2,22,23,31)(H2,20,21,24,25).
What are the key properties of 3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 447.52 g/mol, XLogP of 1.78, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164618051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).