2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid

C22H22Cl2N4O4 — CID 67994680

IUPAC2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid
SMILESCC(C)Oc1ccc(Nc2nc(C(C)C(=O)O)nc(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C22H22Cl2N4O4/c1-12(2)32-18-9-8-16(10-17(18)24)25-21-26-19(13(3)20(29)30)27-22(31)28(21)11-14-4-6-15(23)7-5-14/h4-10,12-13H,11H2,1-3H3,(H,29,30)(H,25,26,27,31)
InChIKeyGJEZUCKBSPLQMT-UHFFFAOYSA-N
MW477.35 g/mol
LogP4.71
Rot. Bonds8

About 2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid

2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid (PubChem CID 67994680) has the molecular formula C22H22Cl2N4O4 and a molecular weight of 477.35 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid
PubChem CID67994680
Molecular FormulaC22H22Cl2N4O4
Molecular Weight477.35 g/mol
Exact Mass476.10
IUPAC Name2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid
SMILESCC(C)Oc1ccc(Nc2nc(C(C)C(=O)O)nc(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C22H22Cl2N4O4/c1-12(2)32-18-9-8-16(10-17(18)24)25-21-26-19(13(3)20(29)30)27-22(31)28(21)11-14-4-6-15(23)7-5-14/h4-10,12-13H,11H2,1-3H3,(H,29,30)(H,25,26,27,31)
InChIKeyGJEZUCKBSPLQMT-UHFFFAOYSA-N
XLogP4.71
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid?
The IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid (CID 67994680) is 2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid is CC(C)Oc1ccc(Nc2nc(C(C)C(=O)O)nc(=O)n2Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid?
The InChIKey is GJEZUCKBSPLQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4/c1-12(2)32-18-9-8-16(10-17(18)24)25-21-26-19(13(3)20(29)30)27-22(31)28(21)11-14-4-6-15(23)7-5-14/h4-10,12-13H,11H2,1-3H3,(H,29,30)(H,25,26,27,31).
What are the key properties of 2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid?
2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid has a molecular weight of 477.35 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid is sourced from PubChem (CID 67994680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).