3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid

C25H27ClN4O6 — CID 118945445

IUPAC3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid
SMILESCc1cc(Nc2nc(=O)n(CC3(C(=O)O)COC3)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C25H27ClN4O6/c1-15(2)36-20-9-8-19(10-16(20)3)27-22-28-23(33)30(12-25(21(31)32)13-35-14-25)24(34)29(22)11-17-4-6-18(26)7-5-17/h4-10,15H,11-14H2,1-3H3,(H,31,32)(H,27,28,33)
InChIKeyAHAPRWLRQVZLLI-UHFFFAOYSA-N
MW514.97 g/mol
LogP3.05
Rot. Bonds9

About 3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid

3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid (PubChem CID 118945445) has the molecular formula C25H27ClN4O6 and a molecular weight of 514.97 g/mol. Its IUPAC name is 3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid
PubChem CID118945445
Molecular FormulaC25H27ClN4O6
Molecular Weight514.97 g/mol
Exact Mass514.16
IUPAC Name3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid
SMILESCc1cc(Nc2nc(=O)n(CC3(C(=O)O)COC3)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C25H27ClN4O6/c1-15(2)36-20-9-8-19(10-16(20)3)27-22-28-23(33)30(12-25(21(31)32)13-35-14-25)24(34)29(22)11-17-4-6-18(26)7-5-17/h4-10,15H,11-14H2,1-3H3,(H,31,32)(H,27,28,33)
InChIKeyAHAPRWLRQVZLLI-UHFFFAOYSA-N
XLogP3.05
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 58578524
(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
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxybutanoic acid
CID 118945309
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate
CID 157067887
(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
(2S)-4-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-[(2-methylpropan-2-yl)oxyamino]butanoic acid
CID 118945055
(2S)-3-[3-[(4-fluorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278458
(2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide
CID 118945230
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
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione
CID 86689088

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid (CID 118945445) is 3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid is Cc1cc(Nc2nc(=O)n(CC3(C(=O)O)COC3)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C.
What is the InChIKey of 3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid?
The InChIKey is AHAPRWLRQVZLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O6/c1-15(2)36-20-9-8-19(10-16(20)3)27-22-28-23(33)30(12-25(21(31)32)13-35-14-25)24(34)29(22)11-17-4-6-18(26)7-5-17/h4-10,15H,11-14H2,1-3H3,(H,31,32)(H,27,28,33).
What are the key properties of 3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid?
3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid has a molecular weight of 514.97 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 118945445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).