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

C19H26N6O2S — CID 164614040

IUPAC3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCc1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C19H26N6O2S/c1-14-12-23-18(24-13-15-6-3-2-4-7-15)25-17(14)20-9-5-10-21-19(28)22-11-8-16(26)27/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,26,27)(H2,21,22,28)(H2,20,23,24,25)
InChIKeyZMHKZSOHAKUOTQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.14
Rot. Bonds11

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

3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164614040) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164614040
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCc1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C19H26N6O2S/c1-14-12-23-18(24-13-15-6-3-2-4-7-15)25-17(14)20-9-5-10-21-19(28)22-11-8-16(26)27/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,26,27)(H2,21,22,28)(H2,20,23,24,25)
InChIKeyZMHKZSOHAKUOTQ-UHFFFAOYSA-N
XLogP2.14
TPSA111.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164614040) is 3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is Cc1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is ZMHKZSOHAKUOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-14-12-23-18(24-13-15-6-3-2-4-7-15)25-17(14)20-9-5-10-21-19(28)22-11-8-16(26)27/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,26,27)(H2,21,22,28)(H2,20,23,24,25).
What are the key properties of 3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(benzylamino)-5-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 402.52 g/mol, XLogP of 2.14, 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-methylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164614040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).