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

C26H20ClN3O5 — CID 505124

IUPAC2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C26H20ClN3O5/c1-35-23-10-11-28-25(29-23)22(31)14-24(32)30(19-8-9-20(26(33)34)21(27)13-19)15-16-6-7-17-4-2-3-5-18(17)12-16/h2-13H,14-15H2,1H3,(H,33,34)
InChIKeyQAWUBYGDGCWDCA-UHFFFAOYSA-N
MW489.92 g/mol
LogP4.80
Rot. Bonds8

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

2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid (PubChem CID 505124) has the molecular formula C26H20ClN3O5 and a molecular weight of 489.92 g/mol. Its IUPAC name is 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
PubChem CID505124
Molecular FormulaC26H20ClN3O5
Molecular Weight489.92 g/mol
Exact Mass489.11
IUPAC Name2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C26H20ClN3O5/c1-35-23-10-11-28-25(29-23)22(31)14-24(32)30(19-8-9-20(26(33)34)21(27)13-19)15-16-6-7-17-4-2-3-5-18(17)12-16/h2-13H,14-15H2,1H3,(H,33,34)
InChIKeyQAWUBYGDGCWDCA-UHFFFAOYSA-N
XLogP4.80
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 54.80
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

4-[(3,4-Dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504981
2-Chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504983
2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]-N,N-dimethyl-benzamide
CID 505117
2-Chloro-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505037
4-[2-Naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505045
2-methoxy-N,N-dimethyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505073
2-Methoxy-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505098
2-Chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzamide
CID 505120
4-[[3-(4-Methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505121
2-Chloro-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505123
4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]-N,N-dimethyl-benzamide
CID 505125
2-Chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 505313

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid (CID 505124) is 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-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)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The InChIKey is QAWUBYGDGCWDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O5/c1-35-23-10-11-28-25(29-23)22(31)14-24(32)30(19-8-9-20(26(33)34)21(27)13-19)15-16-6-7-17-4-2-3-5-18(17)12-16/h2-13H,14-15H2,1H3,(H,33,34).
What are the key properties of 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid has a molecular weight of 489.92 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 505124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).