4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid

C26H30N6O4 — CID 57403585

IUPAC4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid
SMILESCOc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C26H30N6O4/c1-15-13-16(2)21(17(3)14-15)28-25-29-24(30-26(31-25)36-4)27-20-9-11-32(12-10-20)22(33)18-5-7-19(8-6-18)23(34)35/h5-8,13-14,20H,9-12H2,1-4H3,(H,34,35)(H2,27,28,29,30,31)
InChIKeyZPEHWTSKJNUYIJ-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.96
Rot. Bonds7

About 4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid

4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid (PubChem CID 57403585) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid
PubChem CID57403585
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid
SMILESCOc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C26H30N6O4/c1-15-13-16(2)21(17(3)14-15)28-25-29-24(30-26(31-25)36-4)27-20-9-11-32(12-10-20)22(33)18-5-7-19(8-6-18)23(34)35/h5-8,13-14,20H,9-12H2,1-4H3,(H,34,35)(H2,27,28,29,30,31)
InChIKeyZPEHWTSKJNUYIJ-UHFFFAOYSA-N
XLogP3.96
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid (CID 57403585) is 4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid is COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)n1.
What is the InChIKey of 4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid?
The InChIKey is ZPEHWTSKJNUYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-15-13-16(2)21(17(3)14-15)28-25-29-24(30-26(31-25)36-4)27-20-9-11-32(12-10-20)22(33)18-5-7-19(8-6-18)23(34)35/h5-8,13-14,20H,9-12H2,1-4H3,(H,34,35)(H2,27,28,29,30,31).
What are the key properties of 4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid?
4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 57403585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).