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

C26H29ClN4O4 — CID 130278261

IUPAC1-[[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
SMILESCc1ccc(Cn2c(Nc3ccc(CC(C)C)c(Cl)c3)nc(=O)n(CC3(C(=O)O)CC3)c2=O)cc1
InChIInChI=1S/C26H29ClN4O4/c1-16(2)12-19-8-9-20(13-21(19)27)28-23-29-24(34)31(15-26(10-11-26)22(32)33)25(35)30(23)14-18-6-4-17(3)5-7-18/h4-9,13,16H,10-12,14-15H2,1-3H3,(H,32,33)(H,28,29,34)
InChIKeyBXTGBHOWCBAVFD-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.22
Rot. Bonds9

About 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

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 (PubChem CID 130278261) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID130278261
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name1-[[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
SMILESCc1ccc(Cn2c(Nc3ccc(CC(C)C)c(Cl)c3)nc(=O)n(CC3(C(=O)O)CC3)c2=O)cc1
InChIInChI=1S/C26H29ClN4O4/c1-16(2)12-19-8-9-20(13-21(19)27)28-23-29-24(34)31(15-26(10-11-26)22(32)33)25(35)30(23)14-18-6-4-17(3)5-7-18/h4-9,13,16H,10-12,14-15H2,1-3H3,(H,32,33)(H,28,29,34)
InChIKeyBXTGBHOWCBAVFD-UHFFFAOYSA-N
XLogP4.22
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 144757353
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
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
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
ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
CID 130278346
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278222
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
ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate
CID 77388084
(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
ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945244

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cn2c(Nc3ccc(CC(C)C)c(Cl)c3)nc(=O)n(CC3(C(=O)O)CC3)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is BXTGBHOWCBAVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-16(2)12-19-8-9-20(13-21(19)27)28-23-29-24(34)31(15-26(10-11-26)22(32)33)25(35)30(23)14-18-6-4-17(3)5-7-18/h4-9,13,16H,10-12,14-15H2,1-3H3,(H,32,33)(H,28,29,34).
What are the key properties of 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?
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 has a molecular weight of 497.00 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130278261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).