5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid

C25H29ClN4O5 — CID 130278616

IUPAC5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(OC(C)C)c(Cl)c3)nc(=O)n(CCCCC(=O)O)c2=O)cc1
InChIInChI=1S/C25H29ClN4O5/c1-16(2)35-21-12-11-19(14-20(21)26)27-23-28-24(33)29(13-5-4-6-22(31)32)25(34)30(23)15-18-9-7-17(3)8-10-18/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,31,32)(H,27,28,33)
InChIKeyWUERGSVWDUBJRQ-UHFFFAOYSA-N
MW500.98 g/mol
LogP4.20
Rot. Bonds11

About 5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid

5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid (PubChem CID 130278616) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
PubChem CID130278616
Molecular FormulaC25H29ClN4O5
Molecular Weight500.98 g/mol
Exact Mass500.18
IUPAC Name5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(OC(C)C)c(Cl)c3)nc(=O)n(CCCCC(=O)O)c2=O)cc1
InChIInChI=1S/C25H29ClN4O5/c1-16(2)35-21-12-11-19(14-20(21)26)27-23-28-24(33)29(13-5-4-6-22(31)32)25(34)30(23)15-18-9-7-17(3)8-10-18/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,31,32)(H,27,28,33)
InChIKeyWUERGSVWDUBJRQ-UHFFFAOYSA-N
XLogP4.20
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid?
The IUPAC name of 5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid (CID 130278616) is 5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid is Cc1ccc(Cn2c(Nc3ccc(OC(C)C)c(Cl)c3)nc(=O)n(CCCCC(=O)O)c2=O)cc1.
What is the InChIKey of 5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid?
The InChIKey is WUERGSVWDUBJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-16(2)35-21-12-11-19(14-20(21)26)27-23-28-24(33)29(13-5-4-6-22(31)32)25(34)30(23)15-18-9-7-17(3)8-10-18/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,31,32)(H,27,28,33).
What are the key properties of 5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid?
5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid has a molecular weight of 500.98 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid is sourced from PubChem (CID 130278616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).