2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid

C23H25ClN4O5 — CID 118945388

IUPAC2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
SMILESCC[C@H](C)Oc1ccc(Nc2nc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C23H25ClN4O5/c1-4-15(3)33-19-10-9-17(11-18(19)24)25-21-26-22(31)28(13-20(29)30)23(32)27(21)12-16-7-5-14(2)6-8-16/h5-11,15H,4,12-13H2,1-3H3,(H,29,30)(H,25,26,31)/t15-/m0/s1
InChIKeyGVOGSWOCULPXQN-HNNXBMFYSA-N
MW472.93 g/mol
LogP3.42
Rot. Bonds9

About 2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid

2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid (PubChem CID 118945388) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
PubChem CID118945388
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
SMILESCC[C@H](C)Oc1ccc(Nc2nc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C23H25ClN4O5/c1-4-15(3)33-19-10-9-17(11-18(19)24)25-21-26-22(31)28(13-20(29)30)23(32)27(21)12-16-7-5-14(2)6-8-16/h5-11,15H,4,12-13H2,1-3H3,(H,29,30)(H,25,26,31)/t15-/m0/s1
InChIKeyGVOGSWOCULPXQN-HNNXBMFYSA-N
XLogP3.42
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 58578545
3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid
CID 118945430
(2S)-5-[4-(3-fluoro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methyl-4-oxopentanoic acid
CID 58578450
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione
CID 130267669
(2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid
CID 118945048
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate
CID 58578402
1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 130278261
2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid
CID 67994680
ethyl 2-[2-chloro-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 58578645
(3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
CID 118945023
(2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid
CID 130278272

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid (CID 118945388) is 2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid is CC[C@H](C)Oc1ccc(Nc2nc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid?
The InChIKey is GVOGSWOCULPXQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-4-15(3)33-19-10-9-17(11-18(19)24)25-21-26-22(31)28(13-20(29)30)23(32)27(21)12-16-7-5-14(2)6-8-16/h5-11,15H,4,12-13H2,1-3H3,(H,29,30)(H,25,26,31)/t15-/m0/s1.
What are the key properties of 2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid?
2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid has a molecular weight of 472.93 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid is sourced from PubChem (CID 118945388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).