ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate

C18H21ClN4O2 — CID 56672779

IUPACethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C18H21ClN4O2/c1-2-25-18(24)23-9-7-22(8-10-23)17(15-11-20-13-21-12-15)14-3-5-16(19)6-4-14/h3-6,11-13,17H,2,7-10H2,1H3
InChIKeyPLQHZDFOKKJAIW-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.99
Rot. Bonds4

About ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate

ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate (PubChem CID 56672779) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
PubChem CID56672779
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Nameethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C18H21ClN4O2/c1-2-25-18(24)23-9-7-22(8-10-23)17(15-11-20-13-21-12-15)14-3-5-16(19)6-4-14/h3-6,11-13,17H,2,7-10H2,1H3
InChIKeyPLQHZDFOKKJAIW-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate (CID 56672779) is ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The InChIKey is PLQHZDFOKKJAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-2-25-18(24)23-9-7-22(8-10-23)17(15-11-20-13-21-12-15)14-3-5-16(19)6-4-14/h3-6,11-13,17H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate has a molecular weight of 360.85 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56672779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).