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

C18H22N6O4 — CID 1078713

IUPAC3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C18H22N6O4/c25-15(26)13-2-1-3-14(12-13)19-16-20-17(23-4-8-27-9-5-23)22-18(21-16)24-6-10-28-11-7-24/h1-3,12H,4-11H2,(H,25,26)(H,19,20,21,22)
InChIKeyUKGNNYRCRGSVKA-UHFFFAOYSA-N
MW386.41 g/mol
LogP0.99
Rot. Bonds5

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

3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid (PubChem CID 1078713) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid
PubChem CID1078713
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C18H22N6O4/c25-15(26)13-2-1-3-14(12-13)19-16-20-17(23-4-8-27-9-5-23)22-18(21-16)24-6-10-28-11-7-24/h1-3,12H,4-11H2,(H,25,26)(H,19,20,21,22)
InChIKeyUKGNNYRCRGSVKA-UHFFFAOYSA-N
XLogP0.99
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid (CID 1078713) is 3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid?
The InChIKey is UKGNNYRCRGSVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4/c25-15(26)13-2-1-3-14(12-13)19-16-20-17(23-4-8-27-9-5-23)22-18(21-16)24-6-10-28-11-7-24/h1-3,12H,4-11H2,(H,25,26)(H,19,20,21,22).
What are the key properties of 3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid?
3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid has a molecular weight of 386.41 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid is sourced from PubChem (CID 1078713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).