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

C23H23ClN4O2 — CID 56662440

IUPACbenzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C23H23ClN4O2/c24-21-8-6-19(7-9-21)22(20-14-25-17-26-15-20)27-10-12-28(13-11-27)23(29)30-16-18-4-2-1-3-5-18/h1-9,14-15,17,22H,10-13,16H2
InChIKeyQICIFQGAKTXHKJ-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.17
Rot. Bonds5

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

benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate (PubChem CID 56662440) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
PubChem CID56662440
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Namebenzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C23H23ClN4O2/c24-21-8-6-19(7-9-21)22(20-14-25-17-26-15-20)27-10-12-28(13-11-27)23(29)30-16-18-4-2-1-3-5-18/h1-9,14-15,17,22H,10-13,16H2
InChIKeyQICIFQGAKTXHKJ-UHFFFAOYSA-N
XLogP4.17
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 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 benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate (CID 56662440) is benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1.
What is the InChIKey of benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The InChIKey is QICIFQGAKTXHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c24-21-8-6-19(7-9-21)22(20-14-25-17-26-15-20)27-10-12-28(13-11-27)23(29)30-16-18-4-2-1-3-5-18/h1-9,14-15,17,22H,10-13,16H2.
What are the key properties of benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate has a molecular weight of 422.92 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56662440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).