(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid

C24H21ClN6O5 — CID 121295556

IUPAC(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESC[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cccnn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIInChI=1S/C24H21ClN6O5/c1-15(21(32)33)13-31-23(34)28-22(30(24(31)35)14-16-4-6-17(25)7-5-16)27-18-8-10-19(11-9-18)36-20-3-2-12-26-29-20/h2-12,15H,13-14H2,1H3,(H,32,33)(H,27,28,34)/t15-/m0/s1
InChIKeyPCSFKHCPLRDPSK-HNNXBMFYSA-N
MW508.92 g/mol
LogP3.15
Rot. Bonds9

About (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid

(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 121295556) has the molecular formula C24H21ClN6O5 and a molecular weight of 508.92 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID121295556
Molecular FormulaC24H21ClN6O5
Molecular Weight508.92 g/mol
Exact Mass508.13
IUPAC Name(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESC[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cccnn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIInChI=1S/C24H21ClN6O5/c1-15(21(32)33)13-31-23(34)28-22(30(24(31)35)14-16-4-6-17(25)7-5-16)27-18-8-10-19(11-9-18)36-20-3-2-12-26-29-20/h2-12,15H,13-14H2,1H3,(H,32,33)(H,27,28,34)/t15-/m0/s1
InChIKeyPCSFKHCPLRDPSK-HNNXBMFYSA-N
XLogP3.15
TPSA141.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.92
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 121295556) is (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid is C[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cccnn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.
What is the InChIKey of (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is PCSFKHCPLRDPSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21ClN6O5/c1-15(21(32)33)13-31-23(34)28-22(30(24(31)35)14-16-4-6-17(25)7-5-16)27-18-8-10-19(11-9-18)36-20-3-2-12-26-29-20/h2-12,15H,13-14H2,1H3,(H,32,33)(H,27,28,34)/t15-/m0/s1.
What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 508.92 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridazin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121295556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).