2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid

C21H19ClN2O2 — CID 74221425

IUPAC2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid
SMILESCCc1cc(Cc2ccc(CC(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H19ClN2O2/c1-2-18-13-19(10-14-6-8-15(9-7-14)11-20(25)26)24-21(23-18)16-4-3-5-17(22)12-16/h3-9,12-13H,2,10-11H2,1H3,(H,25,26)
InChIKeyFJDMZQLQQKHVRK-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid

2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid (PubChem CID 74221425) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid
PubChem CID74221425
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid
SMILESCCc1cc(Cc2ccc(CC(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H19ClN2O2/c1-2-18-13-19(10-14-6-8-15(9-7-14)11-20(25)26)24-21(23-18)16-4-3-5-17(22)12-16/h3-9,12-13H,2,10-11H2,1H3,(H,25,26)
InChIKeyFJDMZQLQQKHVRK-UHFFFAOYSA-N
XLogP4.58
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-{[4-(3-Chlorophenyl)-6-Cyclopropyl-1,3,5-Triazin-2-Yl]amino}phenyl)acetic Acid
CID 74221165
2-(4-{[2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
CID 74221424
2-(4-((2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl)methyl)phenyl)-N-(2-hydroxyethyl)acetamide
CID 90112663
2-[4-[[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221168
2-[4-[[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid
CID 74221361
2-[4-[[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid
CID 74221363
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)methyl)phenyl)ethanol
CID 74221427
2-(4-(5-Allyl-6-methyl-2-p-tolylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54580135
4-[[[4-(2-Chlorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724389
4-[[[4-(3-Chlorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724393
4-[[[4-(4-Chlorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724764
2-(4-(5-Allyl-6-methyl-2-m-tolylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54584101

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid (CID 74221425) is 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid is CCc1cc(Cc2ccc(CC(=O)O)cc2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid?
The InChIKey is FJDMZQLQQKHVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-2-18-13-19(10-14-6-8-15(9-7-14)11-20(25)26)24-21(23-18)16-4-3-5-17(22)12-16/h3-9,12-13H,2,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid?
2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid has a molecular weight of 366.85 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 74221425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).