4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid

C26H21N3O5 — CID 505121

IUPAC4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C26H21N3O5/c1-34-23-12-13-27-25(28-23)22(30)15-24(31)29(21-10-8-19(9-11-21)26(32)33)16-17-6-7-18-4-2-3-5-20(18)14-17/h2-14H,15-16H2,1H3,(H,32,33)
InChIKeyUYCBCHMRNCSVQW-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.14
Rot. Bonds8

About 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid

4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid (PubChem CID 505121) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
PubChem CID505121
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C26H21N3O5/c1-34-23-12-13-27-25(28-23)22(30)15-24(31)29(21-10-8-19(9-11-21)26(32)33)16-17-6-7-18-4-2-3-5-20(18)14-17/h2-14H,15-16H2,1H3,(H,32,33)
InChIKeyUYCBCHMRNCSVQW-UHFFFAOYSA-N
XLogP4.14
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-((1-(3-Ethoxyphenyl)-2-(4-methylphenyl)-1H-imidazol-4-yl)carbonyl)piperazin-1-yl)naphthalene-1-carboxylic acid
CID 16755781
3-(4-(1-(3-methoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-2-naphthoic acid
CID 24861174
3-(4-(1-(3-methoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 44578457
3-(4-(4-(2-Fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 46869398
3-(4-(5-(4-Methoxyphenyl)-4-p-tolylpyrimidine-2-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 54583298
Methyl 3-(4-(5-(4-methoxyphenyl)-4-p-tolylpyrimidine-2-carbonyl)piperazin-1-yl)-1-naphthoate
CID 54581302
3-(4-(5-(4-Methoxyphenyl)-4-p-tolylpyrimidine-2-carbonyl)piperazin-1-yl)-2-naphthoic acid
CID 54583297
3-[2-Naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 504974
4-[(3,4-Dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504981
2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]-N,N-dimethyl-benzamide
CID 505117
2-Chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505124
N-(4-methoxyphenyl)-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505008

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid (CID 505121) is 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid is COc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The InChIKey is UYCBCHMRNCSVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-34-23-12-13-27-25(28-23)22(30)15-24(31)29(21-10-8-19(9-11-21)26(32)33)16-17-6-7-18-4-2-3-5-20(18)14-17/h2-14H,15-16H2,1H3,(H,32,33).
What are the key properties of 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid has a molecular weight of 455.47 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 505121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).