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

C23H24Cl2N4O5 — CID 58578529

IUPAC(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H24Cl2N4O5/c1-13(2)34-19-9-8-17(10-18(19)25)26-21-27-22(32)29(11-14(3)20(30)31)23(33)28(21)12-15-4-6-16(24)7-5-15/h4-10,13-14H,11-12H2,1-3H3,(H,30,31)(H,26,27,32)/t14-/m1/s1
InChIKeyKYDABNWEOFSFAF-CQSZACIVSA-N
MW507.37 g/mol
LogP4.01
Rot. Bonds9

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

(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 58578529) has the molecular formula C23H24Cl2N4O5 and a molecular weight of 507.37 g/mol. Its IUPAC name is (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID58578529
Molecular FormulaC23H24Cl2N4O5
Molecular Weight507.37 g/mol
Exact Mass506.11
IUPAC Name(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H24Cl2N4O5/c1-13(2)34-19-9-8-17(10-18(19)25)26-21-27-22(32)29(11-14(3)20(30)31)23(33)28(21)12-15-4-6-16(24)7-5-15/h4-10,13-14H,11-12H2,1-3H3,(H,30,31)(H,26,27,32)/t14-/m1/s1
InChIKeyKYDABNWEOFSFAF-CQSZACIVSA-N
XLogP4.01
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[(4-Chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
CID 58578367
1-(4-chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylamino)-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578376
1-(4-chlorobenzyl)-6-(3-fluoro-4-isopropoxy phenylamino)-3-(hydroxycarbonylmethyl)-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578410
N-[3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propyl]acetamide
CID 58578481
6-(3-chloro-4-isopropoxyphenylamino)-1-(4-chlorobenzyl)-3-isopropyl-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578504
1-[(4-Chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione
CID 58578518
1-[(4-Chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione
CID 58578530
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
6-(3-Chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578574
1-[(4-Chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazine-2,4-dione
CID 58578576
3-[4-(3-Chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578596
(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578598

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 58578529) is (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is CC(C)Oc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is KYDABNWEOFSFAF-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24Cl2N4O5/c1-13(2)34-19-9-8-17(10-18(19)25)26-21-27-22(32)29(11-14(3)20(30)31)23(33)28(21)12-15-4-6-16(24)7-5-15/h4-10,13-14H,11-12H2,1-3H3,(H,30,31)(H,26,27,32)/t14-/m1/s1.
What are the key properties of (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 507.37 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 58578529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).