ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate

C24H28N4O4 — CID 118945244

IUPACethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
SMILESCCOC(=O)CCn1c(=O)nc(Nc2ccc(C)c(C)c2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C24H28N4O4/c1-5-32-21(29)12-13-27-23(30)26-22(25-20-11-8-17(3)18(4)14-20)28(24(27)31)15-19-9-6-16(2)7-10-19/h6-11,14H,5,12-13,15H2,1-4H3,(H,25,26,30)
InChIKeyWABOMJBWVWQEKR-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.08
Rot. Bonds8

About ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate

ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (PubChem CID 118945244) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
PubChem CID118945244
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nameethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
SMILESCCOC(=O)CCn1c(=O)nc(Nc2ccc(C)c(C)c2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C24H28N4O4/c1-5-32-21(29)12-13-27-23(30)26-22(25-20-11-8-17(3)18(4)14-20)28(24(27)31)15-19-9-6-16(2)7-10-19/h6-11,14H,5,12-13,15H2,1-4H3,(H,25,26,30)
InChIKeyWABOMJBWVWQEKR-UHFFFAOYSA-N
XLogP3.08
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate
CID 58578769
3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278488
methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945709
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-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278228
3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 118945353
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578794
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
3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578552
N-(2-aminoethyl)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanamide
CID 129287653
(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 118945221
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (CID 118945244) is ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is CCOC(=O)CCn1c(=O)nc(Nc2ccc(C)c(C)c2)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The InChIKey is WABOMJBWVWQEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-5-32-21(29)12-13-27-23(30)26-22(25-20-11-8-17(3)18(4)14-20)28(24(27)31)15-19-9-6-16(2)7-10-19/h6-11,14H,5,12-13,15H2,1-4H3,(H,25,26,30).
What are the key properties of ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate has a molecular weight of 436.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is sourced from PubChem (CID 118945244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).