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

C25H27N7O5 — CID 44516307

IUPAC4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C25H27N7O5/c33-22(34)18-3-7-20(8-4-18)27-25(35)26-19-5-1-17(2-6-19)21-28-23(31-9-13-36-14-10-31)30-24(29-21)32-11-15-37-16-12-32/h1-8H,9-16H2,(H,33,34)(H2,26,27,35)
InChIKeyZXONVJJRRBXWDX-UHFFFAOYSA-N
MW505.54 g/mol
LogP2.55
Rot. Bonds6

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

4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid (PubChem CID 44516307) has the molecular formula C25H27N7O5 and a molecular weight of 505.54 g/mol. Its IUPAC name is 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid
PubChem CID44516307
Molecular FormulaC25H27N7O5
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC Name4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C25H27N7O5/c33-22(34)18-3-7-20(8-4-18)27-25(35)26-19-5-1-17(2-6-19)21-28-23(31-9-13-36-14-10-31)30-24(29-21)32-11-15-37-16-12-32/h1-8H,9-16H2,(H,33,34)(H2,26,27,35)
InChIKeyZXONVJJRRBXWDX-UHFFFAOYSA-N
XLogP2.55
TPSA142.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid (CID 44516307) is 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid?
The InChIKey is ZXONVJJRRBXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O5/c33-22(34)18-3-7-20(8-4-18)27-25(35)26-19-5-1-17(2-6-19)21-28-23(31-9-13-36-14-10-31)30-24(29-21)32-11-15-37-16-12-32/h1-8H,9-16H2,(H,33,34)(H2,26,27,35).
What are the key properties of 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid?
4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 505.54 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 44516307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).