methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate

C20H18N2O3 — CID 914529

IUPACmethyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C
InChIInChI=1S/C20H18N2O3/c1-13-18(15-9-5-4-6-10-15)19(23)21-14(2)22(13)17-12-8-7-11-16(17)20(24)25-3/h4-12H,1-3H3
InChIKeyAKUPYOLERXJZTK-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.30
Rot. Bonds3

About methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate

methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate (PubChem CID 914529) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate
PubChem CID914529
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C
InChIInChI=1S/C20H18N2O3/c1-13-18(15-9-5-4-6-10-15)19(23)21-14(2)22(13)17-12-8-7-11-16(17)20(24)25-3/h4-12H,1-3H3
InChIKeyAKUPYOLERXJZTK-UHFFFAOYSA-N
XLogP3.30
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate?
The IUPAC name of methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate (CID 914529) is methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate?
The canonical SMILES for methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate is COC(=O)c1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C.
What is the InChIKey of methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate?
The InChIKey is AKUPYOLERXJZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13-18(15-9-5-4-6-10-15)19(23)21-14(2)22(13)17-12-8-7-11-16(17)20(24)25-3/h4-12H,1-3H3.
What are the key properties of methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate?
methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate has a molecular weight of 334.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate is sourced from PubChem (CID 914529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).