methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate

C11H16ClN3O6 — CID 107851333

IUPACmethyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(CO)(CO)CO)c(Cl)c1=O
InChIInChI=1S/C11H16ClN3O6/c1-21-8(19)3-15-10(20)9(12)7(2-13-15)14-11(4-16,5-17)6-18/h2,14,16-18H,3-6H2,1H3
InChIKeyISORSEUVRUMMJQ-UHFFFAOYSA-N
MW321.72 g/mol
LogP-1.80
Rot. Bonds7

About methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate (PubChem CID 107851333) has the molecular formula C11H16ClN3O6 and a molecular weight of 321.72 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
PubChem CID107851333
Molecular FormulaC11H16ClN3O6
Molecular Weight321.72 g/mol
Exact Mass321.07
IUPAC Namemethyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(CO)(CO)CO)c(Cl)c1=O
InChIInChI=1S/C11H16ClN3O6/c1-21-8(19)3-15-10(20)9(12)7(2-13-15)14-11(4-16,5-17)6-18/h2,14,16-18H,3-6H2,1H3
InChIKeyISORSEUVRUMMJQ-UHFFFAOYSA-N
XLogP-1.80
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-chloro-4-(3-ethylpentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438187
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442161
methyl 2-[5-chloro-4-(4-hydroxypentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114441350
methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114437732
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103
4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one
CID 114437198
4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one
CID 114437191
methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate (CID 107851333) is methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC(CO)(CO)CO)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is ISORSEUVRUMMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O6/c1-21-8(19)3-15-10(20)9(12)7(2-13-15)14-11(4-16,5-17)6-18/h2,14,16-18H,3-6H2,1H3.
What are the key properties of methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 321.72 g/mol, XLogP of -1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 107851333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).