methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate

C18H21ClN4O2 — CID 67507994

IUPACmethyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(-c3ncc(C)cc3C)c(Cl)cn2)CC1
InChIInChI=1S/C18H21ClN4O2/c1-12-8-13(2)17(21-10-12)14-9-16(20-11-15(14)19)22-4-6-23(7-5-22)18(24)25-3/h8-11H,4-7H2,1-3H3
InChIKeyCAPSJRIYUZHTNY-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.30
Rot. Bonds2

About methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate

methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67507994) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67507994
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Namemethyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(-c3ncc(C)cc3C)c(Cl)cn2)CC1
InChIInChI=1S/C18H21ClN4O2/c1-12-8-13(2)17(21-10-12)14-9-16(20-11-15(14)19)22-4-6-23(7-5-22)18(24)25-3/h8-11H,4-7H2,1-3H3
InChIKeyCAPSJRIYUZHTNY-UHFFFAOYSA-N
XLogP3.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate (CID 67507994) is methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2cc(-c3ncc(C)cc3C)c(Cl)cn2)CC1.
What is the InChIKey of methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CAPSJRIYUZHTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12-8-13(2)17(21-10-12)14-9-16(20-11-15(14)19)22-4-6-23(7-5-22)18(24)25-3/h8-11H,4-7H2,1-3H3.
What are the key properties of methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 360.85 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67507994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).