5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid

C21H14N2O7 — CID 129266194

IUPAC5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid
SMILESCC(=O)c1cc(C(=O)O)cc(-c2cnc(-c3cc(C(=O)O)cc(C(=O)O)c3)nc2)c1
InChIInChI=1S/C21H14N2O7/c1-10(24)11-2-12(4-14(3-11)19(25)26)17-8-22-18(23-9-17)13-5-15(20(27)28)7-16(6-13)21(29)30/h2-9H,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyBVYJHLTZQZNZDU-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.11
Rot. Bonds6

About 5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid

5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 129266194) has the molecular formula C21H14N2O7 and a molecular weight of 406.35 g/mol. Its IUPAC name is 5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID129266194
Molecular FormulaC21H14N2O7
Molecular Weight406.35 g/mol
Exact Mass406.08
IUPAC Name5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid
SMILESCC(=O)c1cc(C(=O)O)cc(-c2cnc(-c3cc(C(=O)O)cc(C(=O)O)c3)nc2)c1
InChIInChI=1S/C21H14N2O7/c1-10(24)11-2-12(4-14(3-11)19(25)26)17-8-22-18(23-9-17)13-5-15(20(27)28)7-16(6-13)21(29)30/h2-9H,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyBVYJHLTZQZNZDU-UHFFFAOYSA-N
XLogP3.11
TPSA154.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 53626257
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CID 44375667
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CID 44375668
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CID 56903441
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CID 56911126
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CID 105486380
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CID 110097889
CID 110097889

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid (CID 129266194) is 5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid is CC(=O)c1cc(C(=O)O)cc(-c2cnc(-c3cc(C(=O)O)cc(C(=O)O)c3)nc2)c1.
What is the InChIKey of 5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is BVYJHLTZQZNZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O7/c1-10(24)11-2-12(4-14(3-11)19(25)26)17-8-22-18(23-9-17)13-5-15(20(27)28)7-16(6-13)21(29)30/h2-9H,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid?
5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 406.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 129266194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).