3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid

C20H20N6O2 — CID 2068150

IUPAC3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C20H20N6O2/c27-17(28)14-7-6-10-16(13-14)22-19-23-18(21-15-8-2-1-3-9-15)24-20(25-19)26-11-4-5-12-26/h1-3,6-10,13H,4-5,11-12H2,(H,27,28)(H2,21,22,23,24,25)
InChIKeyJMXVCIRSULFZLE-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.66
Rot. Bonds6

About 3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid

3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid (PubChem CID 2068150) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid
PubChem CID2068150
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C20H20N6O2/c27-17(28)14-7-6-10-16(13-14)22-19-23-18(21-15-8-2-1-3-9-15)24-20(25-19)26-11-4-5-12-26/h1-3,6-10,13H,4-5,11-12H2,(H,27,28)(H2,21,22,23,24,25)
InChIKeyJMXVCIRSULFZLE-UHFFFAOYSA-N
XLogP3.66
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid (CID 2068150) is 3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1.
What is the InChIKey of 3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid?
The InChIKey is JMXVCIRSULFZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c27-17(28)14-7-6-10-16(13-14)22-19-23-18(21-15-8-2-1-3-9-15)24-20(25-19)26-11-4-5-12-26/h1-3,6-10,13H,4-5,11-12H2,(H,27,28)(H2,21,22,23,24,25).
What are the key properties of 3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid?
3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid has a molecular weight of 376.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid is sourced from PubChem (CID 2068150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).