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

C25H22ClN5O5 — CID 121295641

IUPAC(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-4-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESC[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3ccncc3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIInChI=1S/C25H22ClN5O5/c1-16(22(32)33)14-31-24(34)29-23(30(25(31)35)15-17-2-4-18(26)5-3-17)28-19-6-8-20(9-7-19)36-21-10-12-27-13-11-21/h2-13,16H,14-15H2,1H3,(H,32,33)(H,28,29,34)/t16-/m0/s1
InChIKeyDQLKQHCRGYSGRI-INIZCTEOSA-N
MW507.93 g/mol
LogP3.76
Rot. Bonds9

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

(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-4-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 121295641) has the molecular formula C25H22ClN5O5 and a molecular weight of 507.93 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-4-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-pyridin-4-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID121295641
Molecular FormulaC25H22ClN5O5
Molecular Weight507.93 g/mol
Exact Mass507.13
IUPAC Name(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-4-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESC[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3ccncc3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIInChI=1S/C25H22ClN5O5/c1-16(22(32)33)14-31-24(34)29-23(30(25(31)35)15-17-2-4-18(26)5-3-17)28-19-6-8-20(9-7-19)36-21-10-12-27-13-11-21/h2-13,16H,14-15H2,1H3,(H,32,33)(H,28,29,34)/t16-/m0/s1
InChIKeyDQLKQHCRGYSGRI-INIZCTEOSA-N
XLogP3.76
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-4-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-pyridin-4-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-pyridin-4-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 121295641) is (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-4-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-pyridin-4-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-pyridin-4-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid is C[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3ccncc3)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-pyridin-4-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is DQLKQHCRGYSGRI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22ClN5O5/c1-16(22(32)33)14-31-24(34)29-23(30(25(31)35)15-17-2-4-18(26)5-3-17)28-19-6-8-20(9-7-19)36-21-10-12-27-13-11-21/h2-13,16H,14-15H2,1H3,(H,32,33)(H,28,29,34)/t16-/m0/s1.
What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-4-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-4-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 507.93 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-4-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121295641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).