(3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone

C13H18BrN3O — CID 102962420

IUPAC(3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)C(Br)C2)c(C)nn1
InChIInChI=1S/C13H18BrN3O/c1-8-4-5-17(7-12(8)14)13(18)11-6-9(2)15-16-10(11)3/h6,8,12H,4-5,7H2,1-3H3
InChIKeySOXAKYSRRRBPNW-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.34
Rot. Bonds1

About (3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone

(3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone (PubChem CID 102962420) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
PubChem CID102962420
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)C(Br)C2)c(C)nn1
InChIInChI=1S/C13H18BrN3O/c1-8-4-5-17(7-12(8)14)13(18)11-6-9(2)15-16-10(11)3/h6,8,12H,4-5,7H2,1-3H3
InChIKeySOXAKYSRRRBPNW-UHFFFAOYSA-N
XLogP2.34
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,6-dimethylpyridazin-4-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103879517
(3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
CID 104672469
(3,6-dimethylpyridazin-4-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115877445
(3,6-dimethylpyridazin-4-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 104671172
[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 106838983
(3,6-dimethylpyridazin-4-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738116
(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102962015
(3-chloro-4-methylpiperidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 102961338
(3,6-dimethylpyridazin-4-yl)-[3-(ethylamino)piperidin-1-yl]methanone
CID 104668832
(3-bromo-4-methylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 164663138
[2-(1-aminoethyl)morpholin-4-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671724
(3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone
CID 102962196

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone (CID 102962420) is (3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone is Cc1cc(C(=O)N2CCC(C)C(Br)C2)c(C)nn1.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone?
The InChIKey is SOXAKYSRRRBPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-8-4-5-17(7-12(8)14)13(18)11-6-9(2)15-16-10(11)3/h6,8,12H,4-5,7H2,1-3H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone?
(3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone has a molecular weight of 312.21 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone is sourced from PubChem (CID 102962420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).