4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one

C14H15BrN4O2 — CID 114437528

IUPAC4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccnc(OC)c2)c(Br)c1=O
InChIInChI=1S/C14H15BrN4O2/c1-3-6-19-14(20)13(15)11(9-18-19)17-8-10-4-5-16-12(7-10)21-2/h3-5,7,9,17H,1,6,8H2,2H3
InChIKeyFAVDFLLNQQZSFD-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.21
Rot. Bonds6

About 4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114437528) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114437528
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccnc(OC)c2)c(Br)c1=O
InChIInChI=1S/C14H15BrN4O2/c1-3-6-19-14(20)13(15)11(9-18-19)17-8-10-4-5-16-12(7-10)21-2/h3-5,7,9,17H,1,6,8H2,2H3
InChIKeyFAVDFLLNQQZSFD-UHFFFAOYSA-N
XLogP2.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437531
4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432615
4-bromo-5-[(3-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432811
4-bromo-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437267
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-[(2-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114433954
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-propylpyridazin-3-one
CID 114437534
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114468718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 114437528) is 4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2ccnc(OC)c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is FAVDFLLNQQZSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-3-6-19-14(20)13(15)11(9-18-19)17-8-10-4-5-16-12(7-10)21-2/h3-5,7,9,17H,1,6,8H2,2H3.
What are the key properties of 4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 351.20 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114437528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).