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

C21H20N2O3 — CID 755634

IUPACethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H20N2O3/c1-4-26-21(25)17-10-12-18(13-11-17)23-14(2)19(20(24)22-15(23)3)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3
InChIKeyGRXFUSPFPHVRIS-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.69
Rot. Bonds4

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

ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate (PubChem CID 755634) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate
PubChem CID755634
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H20N2O3/c1-4-26-21(25)17-10-12-18(13-11-17)23-14(2)19(20(24)22-15(23)3)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3
InChIKeyGRXFUSPFPHVRIS-UHFFFAOYSA-N
XLogP3.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate?
The IUPAC name of ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate (CID 755634) is ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate is CCOC(=O)c1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1.
What is the InChIKey of ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate?
The InChIKey is GRXFUSPFPHVRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-4-26-21(25)17-10-12-18(13-11-17)23-14(2)19(20(24)22-15(23)3)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate?
ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate has a molecular weight of 348.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoate is sourced from PubChem (CID 755634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).