methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate

C13H19BrN4O3 — CID 114447156

IUPACmethyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N2CCC(C(C)N)C2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O3/c1-8(15)9-3-4-17(6-9)10-5-16-18(7-11(19)21-2)13(20)12(10)14/h5,8-9H,3-4,6-7,15H2,1-2H3
InChIKeyMRDNZYWAMVKPTP-UHFFFAOYSA-N
MW359.22 g/mol
LogP0.35
Rot. Bonds4

About methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate

methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate (PubChem CID 114447156) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate
PubChem CID114447156
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Namemethyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N2CCC(C(C)N)C2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O3/c1-8(15)9-3-4-17(6-9)10-5-16-18(7-11(19)21-2)13(20)12(10)14/h5,8-9H,3-4,6-7,15H2,1-2H3
InChIKeyMRDNZYWAMVKPTP-UHFFFAOYSA-N
XLogP0.35
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one
CID 114443647
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-propylpyridazin-3-one
CID 114443644
methyl 2-[5-bromo-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 42586826
4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
CID 114443681
methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114433480
methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate
CID 114442217
5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 114447140
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
5-[2-(1-aminoethyl)morpholin-4-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446970
methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114434910
methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114444860
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-propylpyridazin-3-one
CID 114446601

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate (CID 114447156) is methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(N2CCC(C(C)N)C2)c(Br)c1=O.
What is the InChIKey of methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate?
The InChIKey is MRDNZYWAMVKPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-8(15)9-3-4-17(6-9)10-5-16-18(7-11(19)21-2)13(20)12(10)14/h5,8-9H,3-4,6-7,15H2,1-2H3.
What are the key properties of methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate has a molecular weight of 359.22 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114447156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).