4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid

C21H18Cl2N2O3 — CID 10070570

IUPAC4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid
SMILESCC(C)c1cc(OCc2ccc(C(=O)O)cc2)nc(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C21H18Cl2N2O3/c1-12(2)18-10-19(28-11-13-3-5-14(6-4-13)21(26)27)25-20(24-18)15-7-16(22)9-17(23)8-15/h3-10,12H,11H2,1-2H3,(H,26,27)
InChIKeyRWZYPVDFJULQPV-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.85
Rot. Bonds6

About 4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid

4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid (PubChem CID 10070570) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is 4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid
PubChem CID10070570
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid
SMILESCC(C)c1cc(OCc2ccc(C(=O)O)cc2)nc(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C21H18Cl2N2O3/c1-12(2)18-10-19(28-11-13-3-5-14(6-4-13)21(26)27)25-20(24-18)15-7-16(22)9-17(23)8-15/h3-10,12H,11H2,1-2H3,(H,26,27)
InChIKeyRWZYPVDFJULQPV-UHFFFAOYSA-N
XLogP5.85
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid (CID 10070570) is 4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid is CC(C)c1cc(OCc2ccc(C(=O)O)cc2)nc(-c2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid?
The InChIKey is RWZYPVDFJULQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-12(2)18-10-19(28-11-13-3-5-14(6-4-13)21(26)27)25-20(24-18)15-7-16(22)9-17(23)8-15/h3-10,12H,11H2,1-2H3,(H,26,27).
What are the key properties of 4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid?
4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid has a molecular weight of 417.29 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dichlorophenyl)-6-propan-2-ylpyrimidin-4-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 10070570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).