ethyl 6-phenylpyrimidine-4-carboxylate

C13H12N2O2 — CID 12582967

IUPACethyl 6-phenylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)ncn1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)12-8-11(14-9-15-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyGHUYKRYNUFZFSW-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.32
Rot. Bonds3

About ethyl 6-phenylpyrimidine-4-carboxylate

ethyl 6-phenylpyrimidine-4-carboxylate (PubChem CID 12582967) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 6-phenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-phenylpyrimidine-4-carboxylate
PubChem CID12582967
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameethyl 6-phenylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)ncn1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)12-8-11(14-9-15-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyGHUYKRYNUFZFSW-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 6-phenylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-phenylpyrimidine-4-carboxylate (CID 12582967) is ethyl 6-phenylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-phenylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-phenylpyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2ccccc2)ncn1.
What is the InChIKey of ethyl 6-phenylpyrimidine-4-carboxylate?
The InChIKey is GHUYKRYNUFZFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-17-13(16)12-8-11(14-9-15-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 6-phenylpyrimidine-4-carboxylate?
ethyl 6-phenylpyrimidine-4-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 6-phenylpyrimidine-4-carboxylate is sourced from PubChem (CID 12582967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).