[5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone

C14H21ClN4O — CID 63604961

IUPAC[5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cnc(NC)c(Cl)c2)CC1C
InChIInChI=1S/C14H21ClN4O/c1-4-18-5-6-19(9-10(18)2)14(20)11-7-12(15)13(16-3)17-8-11/h7-8,10H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyXRRNCNPQLMNJAK-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.94
Rot. Bonds3

About [5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone

[5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone (PubChem CID 63604961) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is [5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
PubChem CID63604961
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name[5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cnc(NC)c(Cl)c2)CC1C
InChIInChI=1S/C14H21ClN4O/c1-4-18-5-6-19(9-10(18)2)14(20)11-7-12(15)13(16-3)17-8-11/h7-8,10H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyXRRNCNPQLMNJAK-UHFFFAOYSA-N
XLogP1.94
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone (CID 63604961) is [5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cnc(NC)c(Cl)c2)CC1C.
What is the InChIKey of [5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The InChIKey is XRRNCNPQLMNJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-4-18-5-6-19(9-10(18)2)14(20)11-7-12(15)13(16-3)17-8-11/h7-8,10H,4-6,9H2,1-3H3,(H,16,17).
What are the key properties of [5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone?
[5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone has a molecular weight of 296.80 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 63604961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).