4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid

C20H18N2O3 — CID 95917859

IUPAC4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid
SMILESCCc1c(C)nc(-c2ccccc2)nc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H18N2O3/c1-3-17-13(2)21-18(14-7-5-4-6-8-14)22-19(17)25-16-11-9-15(10-12-16)20(23)24/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyRJTYDGJPHZQFTP-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.50
Rot. Bonds5

About 4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid

4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid (PubChem CID 95917859) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid
PubChem CID95917859
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid
SMILESCCc1c(C)nc(-c2ccccc2)nc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H18N2O3/c1-3-17-13(2)21-18(14-7-5-4-6-8-14)22-19(17)25-16-11-9-15(10-12-16)20(23)24/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyRJTYDGJPHZQFTP-UHFFFAOYSA-N
XLogP4.50
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid?
The IUPAC name of 4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid (CID 95917859) is 4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid?
The canonical SMILES for 4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid is CCc1c(C)nc(-c2ccccc2)nc1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid?
The InChIKey is RJTYDGJPHZQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-3-17-13(2)21-18(14-7-5-4-6-8-14)22-19(17)25-16-11-9-15(10-12-16)20(23)24/h4-12H,3H2,1-2H3,(H,23,24).
What are the key properties of 4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid?
4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid has a molecular weight of 334.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 95917859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).