ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate

C17H19FN2O2 — CID 139241118

IUPACethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(C(C)C)nc1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O2/c1-5-22-17(21)14-11(4)19-16(10(2)3)20-15(14)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3
InChIKeyOWFRLTXODUZDKR-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.89
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 139241118) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate
PubChem CID139241118
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Nameethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(C(C)C)nc1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O2/c1-5-22-17(21)14-11(4)19-16(10(2)3)20-15(14)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3
InChIKeyOWFRLTXODUZDKR-UHFFFAOYSA-N
XLogP3.89
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate (CID 139241118) is ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(C(C)C)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is OWFRLTXODUZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-5-22-17(21)14-11(4)19-16(10(2)3)20-15(14)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 139241118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).