ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

C18H21FN4O2 — CID 3533831

IUPACethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3ccc(F)cc3)nc(C)n2)CC1
InChIInChI=1S/C18H21FN4O2/c1-3-25-18(24)23-10-8-22(9-11-23)17-12-16(20-13(2)21-17)14-4-6-15(19)7-5-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBSSYWYFIHOWJMQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.87
Rot. Bonds3

About ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 3533831) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID3533831
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Nameethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3ccc(F)cc3)nc(C)n2)CC1
InChIInChI=1S/C18H21FN4O2/c1-3-25-18(24)23-10-8-22(9-11-23)17-12-16(20-13(2)21-17)14-4-6-15(19)7-5-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBSSYWYFIHOWJMQ-UHFFFAOYSA-N
XLogP2.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 3533831) is ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(-c3ccc(F)cc3)nc(C)n2)CC1.
What is the InChIKey of ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BSSYWYFIHOWJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-3-25-18(24)23-10-8-22(9-11-23)17-12-16(20-13(2)21-17)14-4-6-15(19)7-5-14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3533831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).