ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate

C17H19FN2O2 — CID 162673710

IUPACethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(F)c2)nc1CC(C)C
InChIInChI=1S/C17H19FN2O2/c1-4-22-17(21)14-10-19-16(20-15(14)8-11(2)3)12-6-5-7-13(18)9-12/h5-7,9-11H,4,8H2,1-3H3
InChIKeyFMUPWRJROOTGOA-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.66
Rot. Bonds5

About ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate

ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate (PubChem CID 162673710) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate
PubChem CID162673710
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Nameethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(F)c2)nc1CC(C)C
InChIInChI=1S/C17H19FN2O2/c1-4-22-17(21)14-10-19-16(20-15(14)8-11(2)3)12-6-5-7-13(18)9-12/h5-7,9-11H,4,8H2,1-3H3
InChIKeyFMUPWRJROOTGOA-UHFFFAOYSA-N
XLogP3.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate (CID 162673710) is ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(F)c2)nc1CC(C)C.
What is the InChIKey of ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate?
The InChIKey is FMUPWRJROOTGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-4-22-17(21)14-10-19-16(20-15(14)8-11(2)3)12-6-5-7-13(18)9-12/h5-7,9-11H,4,8H2,1-3H3.
What are the key properties of ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate?
ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 162673710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).