1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone

C18H21ClN4O2 — CID 67508530

IUPAC1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCc1cnc(-c2cc(N3CCN(C(=O)CO)CC3)ncc2Cl)c(C)c1
InChIInChI=1S/C18H21ClN4O2/c1-12-7-13(2)18(21-9-12)14-8-16(20-10-15(14)19)22-3-5-23(6-4-22)17(25)11-24/h7-10,24H,3-6,11H2,1-2H3
InChIKeyNIBLFBXRKWOPFL-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.05
Rot. Bonds3

About 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 67508530) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID67508530
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCc1cnc(-c2cc(N3CCN(C(=O)CO)CC3)ncc2Cl)c(C)c1
InChIInChI=1S/C18H21ClN4O2/c1-12-7-13(2)18(21-9-12)14-8-16(20-10-15(14)19)22-3-5-23(6-4-22)17(25)11-24/h7-10,24H,3-6,11H2,1-2H3
InChIKeyNIBLFBXRKWOPFL-UHFFFAOYSA-N
XLogP2.05
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone (CID 67508530) is 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone is Cc1cnc(-c2cc(N3CCN(C(=O)CO)CC3)ncc2Cl)c(C)c1.
What is the InChIKey of 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is NIBLFBXRKWOPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12-7-13(2)18(21-9-12)14-8-16(20-10-15(14)19)22-3-5-23(6-4-22)17(25)11-24/h7-10,24H,3-6,11H2,1-2H3.
What are the key properties of 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 360.85 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 67508530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).