ethyl 4-phenylpyrimidine-5-carboxylate

C13H12N2O2 — CID 23326135

IUPACethyl 4-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1-c1ccccc1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)11-8-14-9-15-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyHENFGBQLRJLYFL-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.32
Rot. Bonds3

About ethyl 4-phenylpyrimidine-5-carboxylate

ethyl 4-phenylpyrimidine-5-carboxylate (PubChem CID 23326135) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 4-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenylpyrimidine-5-carboxylate
PubChem CID23326135
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameethyl 4-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1-c1ccccc1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)11-8-14-9-15-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyHENFGBQLRJLYFL-UHFFFAOYSA-N
XLogP2.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-phenylpyrimidine-5-carboxylate (CID 23326135) is ethyl 4-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cncnc1-c1ccccc1.
What is the InChIKey of ethyl 4-phenylpyrimidine-5-carboxylate?
The InChIKey is HENFGBQLRJLYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-17-13(16)11-8-14-9-15-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-phenylpyrimidine-5-carboxylate?
ethyl 4-phenylpyrimidine-5-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 23326135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).