ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate

C17H18ClFN4O2 — CID 13365985

IUPACethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(-c3c(F)cccc3Cl)cn2)CC1
InChIInChI=1S/C17H18ClFN4O2/c1-2-25-17(24)23-8-6-22(7-9-23)16-20-10-12(11-21-16)15-13(18)4-3-5-14(15)19/h3-5,10-11H,2,6-9H2,1H3
InChIKeyMWGMYMPPBHADRB-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.21
Rot. Bonds3

About ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 13365985) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID13365985
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Nameethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(-c3c(F)cccc3Cl)cn2)CC1
InChIInChI=1S/C17H18ClFN4O2/c1-2-25-17(24)23-8-6-22(7-9-23)16-20-10-12(11-21-16)15-13(18)4-3-5-14(15)19/h3-5,10-11H,2,6-9H2,1H3
InChIKeyMWGMYMPPBHADRB-UHFFFAOYSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 13365985) is ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(-c3c(F)cccc3Cl)cn2)CC1.
What is the InChIKey of ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is MWGMYMPPBHADRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c1-2-25-17(24)23-8-6-22(7-9-23)16-20-10-12(11-21-16)15-13(18)4-3-5-14(15)19/h3-5,10-11H,2,6-9H2,1H3.
What are the key properties of ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 364.81 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 13365985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).