5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one

C12H18N4O — CID 103223505

IUPAC5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one
SMILESC#CCCCn1ncc(N(C)CCN)cc1=O
InChIInChI=1S/C12H18N4O/c1-3-4-5-7-16-12(17)9-11(10-14-16)15(2)8-6-13/h1,9-10H,4-8,13H2,2H3
InChIKeyUPCKGBBOCUJFLT-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.05
Rot. Bonds6

About 5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one

5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one (PubChem CID 103223505) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one
PubChem CID103223505
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one
SMILESC#CCCCn1ncc(N(C)CCN)cc1=O
InChIInChI=1S/C12H18N4O/c1-3-4-5-7-16-12(17)9-11(10-14-16)15(2)8-6-13/h1,9-10H,4-8,13H2,2H3
InChIKeyUPCKGBBOCUJFLT-UHFFFAOYSA-N
XLogP0.05
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one?
The IUPAC name of 5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one (CID 103223505) is 5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one.
What is the SMILES notation for 5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one?
The canonical SMILES for 5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one is C#CCCCn1ncc(N(C)CCN)cc1=O.
What is the InChIKey of 5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one?
The InChIKey is UPCKGBBOCUJFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-3-4-5-7-16-12(17)9-11(10-14-16)15(2)8-6-13/h1,9-10H,4-8,13H2,2H3.
What are the key properties of 5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one?
5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one is sourced from PubChem (CID 103223505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).