4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

C13H12BrN5O — CID 114434402

IUPAC4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCc2ccnc(C)n2)c(Br)c1=O
InChIInChI=1S/C13H12BrN5O/c1-3-6-19-13(20)12(14)11(8-17-19)16-7-10-4-5-15-9(2)18-10/h1,4-5,8,16H,6-7H2,2H3
InChIKeyDZIPZZXIEZWCEH-UHFFFAOYSA-N
MW334.18 g/mol
LogP1.35
Rot. Bonds4

About 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114434402) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114434402
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC Name4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCc2ccnc(C)n2)c(Br)c1=O
InChIInChI=1S/C13H12BrN5O/c1-3-6-19-13(20)12(14)11(8-17-19)16-7-10-4-5-15-9(2)18-10/h1,4-5,8,16H,6-7H2,2H3
InChIKeyDZIPZZXIEZWCEH-UHFFFAOYSA-N
XLogP1.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-prop-2-ynyl-5-(pyridin-2-ylmethylamino)pyridazin-3-one
CID 114432549
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114435048
4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434376
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434588
4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile
CID 114434044
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440356
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
CID 114441934
4,5-dibromo-2-prop-2-ynylpyridazin-3-one
CID 104840224
4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114433987

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114434402) is 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCc2ccnc(C)n2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is DZIPZZXIEZWCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c1-3-6-19-13(20)12(14)11(8-17-19)16-7-10-4-5-15-9(2)18-10/h1,4-5,8,16H,6-7H2,2H3.
What are the key properties of 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 334.18 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114434402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).