ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate

C16H17FN2O2 — CID 122219394

IUPACethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(CC)nc1-c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O2/c1-4-13-18-10(3)14(16(20)21-5-2)15(19-13)11-6-8-12(17)9-7-11/h6-9H,4-5H2,1-3H3
InChIKeyUJLZYKMXXHIUBN-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.33
Rot. Bonds4

About ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate

ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 122219394) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID122219394
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Nameethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(CC)nc1-c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O2/c1-4-13-18-10(3)14(16(20)21-5-2)15(19-13)11-6-8-12(17)9-7-11/h6-9H,4-5H2,1-3H3
InChIKeyUJLZYKMXXHIUBN-UHFFFAOYSA-N
XLogP3.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate (CID 122219394) is ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(CC)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is UJLZYKMXXHIUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-4-13-18-10(3)14(16(20)21-5-2)15(19-13)11-6-8-12(17)9-7-11/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 122219394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).