(3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone

C12H16Cl2N4O — CID 114086775

IUPAC(3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
SMILESCC1CN(C)CCCN1C(=O)c1cc(Cl)nnc1Cl
InChIInChI=1S/C12H16Cl2N4O/c1-8-7-17(2)4-3-5-18(8)12(19)9-6-10(13)15-16-11(9)14/h6,8H,3-5,7H2,1-2H3
InChIKeyADOVLKUZEASMED-UHFFFAOYSA-N
MW303.19 g/mol
LogP1.95
Rot. Bonds1

About (3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone

(3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone (PubChem CID 114086775) has the molecular formula C12H16Cl2N4O and a molecular weight of 303.19 g/mol. Its IUPAC name is (3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
PubChem CID114086775
Molecular FormulaC12H16Cl2N4O
Molecular Weight303.19 g/mol
Exact Mass302.07
IUPAC Name(3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
SMILESCC1CN(C)CCCN1C(=O)c1cc(Cl)nnc1Cl
InChIInChI=1S/C12H16Cl2N4O/c1-8-7-17(2)4-3-5-18(8)12(19)9-6-10(13)15-16-11(9)14/h6,8H,3-5,7H2,1-2H3
InChIKeyADOVLKUZEASMED-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
CID 114087644
(2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 114086778
(6-aminopyrazin-2-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
CID 114087520
(3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 178145605
1-(3,6-dichloropyridazine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720662
(3,6-dichloropyridazin-4-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291069
1-(3,6-dichloropyridazine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356897
(2,5-dichloro-4-pyridinyl)-(2-methylpyrrolidin-1-yl)methanone
CID 114917342
(2,4-dimethylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877125
(4-bromo-3-methylphenyl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
CID 114086848
(3,6-dichloropyridazin-4-yl)-(2,5-dihydropyrrol-1-yl)methanone
CID 131053206
(6-chloroquinolin-8-yl)-[(2R)-2,4-dimethylpiperazin-1-yl]methanone
CID 97094000

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone (CID 114086775) is (3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone is CC1CN(C)CCCN1C(=O)c1cc(Cl)nnc1Cl.
What is the InChIKey of (3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone?
The InChIKey is ADOVLKUZEASMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4O/c1-8-7-17(2)4-3-5-18(8)12(19)9-6-10(13)15-16-11(9)14/h6,8H,3-5,7H2,1-2H3.
What are the key properties of (3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone?
(3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone has a molecular weight of 303.19 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 114086775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).