1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone

C18H21ClN4O2 — CID 67509813

IUPAC1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2cc(-c3ncccc3C)c(Cl)cn2)CC1
InChIInChI=1S/C18H21ClN4O2/c1-13-4-3-5-20-18(13)14-10-16(21-11-15(14)19)22-6-8-23(9-7-22)17(24)12-25-2/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyMXVVBRZMVBIGQJ-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone

1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 67509813) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone
PubChem CID67509813
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2cc(-c3ncccc3C)c(Cl)cn2)CC1
InChIInChI=1S/C18H21ClN4O2/c1-13-4-3-5-20-18(13)14-10-16(21-11-15(14)19)22-6-8-23(9-7-22)17(24)12-25-2/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyMXVVBRZMVBIGQJ-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone (CID 67509813) is 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2cc(-c3ncccc3C)c(Cl)cn2)CC1.
What is the InChIKey of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is MXVVBRZMVBIGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-13-4-3-5-20-18(13)14-10-16(21-11-15(14)19)22-6-8-23(9-7-22)17(24)12-25-2/h3-5,10-11H,6-9,12H2,1-2H3.
What are the key properties of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 360.85 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 67509813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).