(2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone

C20H24IN5O2 — CID 121053676

IUPAC(2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1I)N1CCN(c2ccc(NCC3CCCO3)nn2)CC1
InChIInChI=1S/C20H24IN5O2/c21-17-6-2-1-5-16(17)20(27)26-11-9-25(10-12-26)19-8-7-18(23-24-19)22-14-15-4-3-13-28-15/h1-2,5-8,15H,3-4,9-14H2,(H,22,23)
InChIKeyBKNJSYWNNXTGOF-UHFFFAOYSA-N
MW493.35 g/mol
LogP2.63
Rot. Bonds5

About (2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone

(2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 121053676) has the molecular formula C20H24IN5O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is (2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone
PubChem CID121053676
Molecular FormulaC20H24IN5O2
Molecular Weight493.35 g/mol
Exact Mass493.10
IUPAC Name(2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1I)N1CCN(c2ccc(NCC3CCCO3)nn2)CC1
InChIInChI=1S/C20H24IN5O2/c21-17-6-2-1-5-16(17)20(27)26-11-9-25(10-12-26)19-8-7-18(23-24-19)22-14-15-4-3-13-28-15/h1-2,5-8,15H,3-4,9-14H2,(H,22,23)
InChIKeyBKNJSYWNNXTGOF-UHFFFAOYSA-N
XLogP2.63
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053660
1-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121053646
(2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121054063
[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 122279263
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]methanone
CID 109114845
3,4-dihydro-1H-isoquinolin-2-yl-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]methanone
CID 109114824
6-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide
CID 109115022
morpholin-4-yl-[2-[[(2R)-oxolan-2-yl]methylamino]quinolin-4-yl]methanone
CID 94476970
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]methanone
CID 109153538
2-[4-(2-methylbenzoyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 46084284
2-[4-(2-methylbenzoyl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 92760589
[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109252552

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone (CID 121053676) is (2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone is O=C(c1ccccc1I)N1CCN(c2ccc(NCC3CCCO3)nn2)CC1.
What is the InChIKey of (2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The InChIKey is BKNJSYWNNXTGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN5O2/c21-17-6-2-1-5-16(17)20(27)26-11-9-25(10-12-26)19-8-7-18(23-24-19)22-14-15-4-3-13-28-15/h1-2,5-8,15H,3-4,9-14H2,(H,22,23).
What are the key properties of (2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
(2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 493.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121053676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).