5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one

C19H29BrN4O2 — CID 90688005

IUPAC5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one
SMILESCOCC(C1CC1)N1CC(Br)N(C)C(Nc2cc(C)c(C)nc2C)C1=O
InChIInChI=1S/C19H29BrN4O2/c1-11-8-15(13(3)21-12(11)2)22-18-19(25)24(9-17(20)23(18)4)16(10-26-5)14-6-7-14/h8,14,16-18,22H,6-7,9-10H2,1-5H3
InChIKeyFILNJLLVZKNZGS-UHFFFAOYSA-N
MW425.37 g/mol
LogP2.66
Rot. Bonds6

About 5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one

5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one (PubChem CID 90688005) has the molecular formula C19H29BrN4O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is 5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one.

Molecular Properties

Compound Name5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one
PubChem CID90688005
Molecular FormulaC19H29BrN4O2
Molecular Weight425.37 g/mol
Exact Mass424.15
IUPAC Name5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one
SMILESCOCC(C1CC1)N1CC(Br)N(C)C(Nc2cc(C)c(C)nc2C)C1=O
InChIInChI=1S/C19H29BrN4O2/c1-11-8-15(13(3)21-12(11)2)22-18-19(25)24(9-17(20)23(18)4)16(10-26-5)14-6-7-14/h8,14,16-18,22H,6-7,9-10H2,1-5H3
InChIKeyFILNJLLVZKNZGS-UHFFFAOYSA-N
XLogP2.66
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one?
The IUPAC name of 5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one (CID 90688005) is 5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one.
What is the SMILES notation for 5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one?
The canonical SMILES for 5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one is COCC(C1CC1)N1CC(Br)N(C)C(Nc2cc(C)c(C)nc2C)C1=O.
What is the InChIKey of 5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one?
The InChIKey is FILNJLLVZKNZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O2/c1-11-8-15(13(3)21-12(11)2)22-18-19(25)24(9-17(20)23(18)4)16(10-26-5)14-6-7-14/h8,14,16-18,22H,6-7,9-10H2,1-5H3.
What are the key properties of 5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one?
5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one has a molecular weight of 425.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(1-cyclopropyl-2-methoxyethyl)-4-methyl-3-[(2,5,6-trimethyl-3-pyridinyl)amino]piperazin-2-one is sourced from PubChem (CID 90688005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).