methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate

C12H17ClN4O4 — CID 114435611

IUPACmethyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
SMILESCCNC(=O)C(C)Nc1cnn(CC(=O)OC)c(=O)c1Cl
InChIInChI=1S/C12H17ClN4O4/c1-4-14-11(19)7(2)16-8-5-15-17(6-9(18)21-3)12(20)10(8)13/h5,7,16H,4,6H2,1-3H3,(H,14,19)
InChIKeyZZTNORSQTRCOLF-UHFFFAOYSA-N
MW316.75 g/mol
LogP0.01
Rot. Bonds6

About methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114435611) has the molecular formula C12H17ClN4O4 and a molecular weight of 316.75 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
PubChem CID114435611
Molecular FormulaC12H17ClN4O4
Molecular Weight316.75 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
SMILESCCNC(=O)C(C)Nc1cnn(CC(=O)OC)c(=O)c1Cl
InChIInChI=1S/C12H17ClN4O4/c1-4-14-11(19)7(2)16-8-5-15-17(6-9(18)21-3)12(20)10(8)13/h5,7,16H,4,6H2,1-3H3,(H,14,19)
InChIKeyZZTNORSQTRCOLF-UHFFFAOYSA-N
XLogP0.01
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-chloro-4-(3-ethylpentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438187
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-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442957
2-[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]-N-(2-methoxyethyl)propanamide
CID 114441571
methyl 2-[5-chloro-4-(4-ethylsulfanylbutan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114443374
methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114445256
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
2-[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]-N-propan-2-ylpropanamide
CID 114441510
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]-N-ethylpropanamide
CID 114435614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate (CID 114435611) is methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate is CCNC(=O)C(C)Nc1cnn(CC(=O)OC)c(=O)c1Cl.
What is the InChIKey of methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is ZZTNORSQTRCOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O4/c1-4-14-11(19)7(2)16-8-5-15-17(6-9(18)21-3)12(20)10(8)13/h5,7,16H,4,6H2,1-3H3,(H,14,19).
What are the key properties of methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 316.75 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114435611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).