4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one

C14H19BrN4O2 — CID 114432939

IUPAC4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCCCN2CCOCC2)c(Br)c1=O
InChIInChI=1S/C14H19BrN4O2/c1-2-5-19-14(20)13(15)12(11-17-19)16-4-3-6-18-7-9-21-10-8-18/h1,11,16H,3-10H2
InChIKeyUFZSQWMRYMMFKX-UHFFFAOYSA-N
MW355.24 g/mol
LogP0.77
Rot. Bonds6

About 4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one

4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one (PubChem CID 114432939) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one
PubChem CID114432939
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCCCN2CCOCC2)c(Br)c1=O
InChIInChI=1S/C14H19BrN4O2/c1-2-5-19-14(20)13(15)12(11-17-19)16-4-3-6-18-7-9-21-10-8-18/h1,11,16H,3-10H2
InChIKeyUFZSQWMRYMMFKX-UHFFFAOYSA-N
XLogP0.77
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114432947
4-bromo-5-(2-morpholin-4-ylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114432525
4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114433987
4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436224
4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
CID 106214519
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436548
4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442684
4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 107389371
4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114433458
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one (CID 114432939) is 4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCCCN2CCOCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one?
The InChIKey is UFZSQWMRYMMFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2/c1-2-5-19-14(20)13(15)12(11-17-19)16-4-3-6-18-7-9-21-10-8-18/h1,11,16H,3-10H2.
What are the key properties of 4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one has a molecular weight of 355.24 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114432939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).