ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate

C16H16N2O5 — CID 102390664

IUPACethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(OC)nc(OC)c1C(=O)c1ccccc1
InChIInChI=1S/C16H16N2O5/c1-4-23-15(20)12-11(13(19)10-8-6-5-7-9-10)14(21-2)18-16(17-12)22-3/h5-9H,4H2,1-3H3
InChIKeyKTLZGTKGJSUHNL-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.90
Rot. Bonds6

About ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate

ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate (PubChem CID 102390664) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate
PubChem CID102390664
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Nameethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(OC)nc(OC)c1C(=O)c1ccccc1
InChIInChI=1S/C16H16N2O5/c1-4-23-15(20)12-11(13(19)10-8-6-5-7-9-10)14(21-2)18-16(17-12)22-3/h5-9H,4H2,1-3H3
InChIKeyKTLZGTKGJSUHNL-UHFFFAOYSA-N
XLogP1.90
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate (CID 102390664) is ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate is CCOC(=O)c1nc(OC)nc(OC)c1C(=O)c1ccccc1.
What is the InChIKey of ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate?
The InChIKey is KTLZGTKGJSUHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-4-23-15(20)12-11(13(19)10-8-6-5-7-9-10)14(21-2)18-16(17-12)22-3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate?
ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate is sourced from PubChem (CID 102390664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).