4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid

C21H20N2O3 — CID 129051969

IUPAC4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
SMILESCc1nc(-c2ccccc2)nc(Oc2ccc(C(=O)O)cc2)c1C(C)C
InChIInChI=1S/C21H20N2O3/c1-13(2)18-14(3)22-19(15-7-5-4-6-8-15)23-20(18)26-17-11-9-16(10-12-17)21(24)25/h4-13H,1-3H3,(H,24,25)
InChIKeyXEPVCAXUPPDQEB-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.07
Rot. Bonds5

About 4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid

4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid (PubChem CID 129051969) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
PubChem CID129051969
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
SMILESCc1nc(-c2ccccc2)nc(Oc2ccc(C(=O)O)cc2)c1C(C)C
InChIInChI=1S/C21H20N2O3/c1-13(2)18-14(3)22-19(15-7-5-4-6-8-15)23-20(18)26-17-11-9-16(10-12-17)21(24)25/h4-13H,1-3H3,(H,24,25)
InChIKeyXEPVCAXUPPDQEB-UHFFFAOYSA-N
XLogP5.07
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid?
The IUPAC name of 4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid (CID 129051969) is 4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid?
The canonical SMILES for 4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid is Cc1nc(-c2ccccc2)nc(Oc2ccc(C(=O)O)cc2)c1C(C)C.
What is the InChIKey of 4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid?
The InChIKey is XEPVCAXUPPDQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13(2)18-14(3)22-19(15-7-5-4-6-8-15)23-20(18)26-17-11-9-16(10-12-17)21(24)25/h4-13H,1-3H3,(H,24,25).
What are the key properties of 4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid?
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid has a molecular weight of 348.40 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 129051969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).