dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate

C12H16N4O4 — CID 4891941

IUPACdimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate
SMILESCOC(=O)CC(=NNc1nc(C)cc(C)n1)C(=O)OC
InChIInChI=1S/C12H16N4O4/c1-7-5-8(2)14-12(13-7)16-15-9(11(18)20-4)6-10(17)19-3/h5H,6H2,1-4H3,(H,13,14,16)
InChIKeyAGCSKRGLLDVCEL-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.60
Rot. Bonds5

About dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate

dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate (PubChem CID 4891941) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate
PubChem CID4891941
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Namedimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate
SMILESCOC(=O)CC(=NNc1nc(C)cc(C)n1)C(=O)OC
InChIInChI=1S/C12H16N4O4/c1-7-5-8(2)14-12(13-7)16-15-9(11(18)20-4)6-10(17)19-3/h5H,6H2,1-4H3,(H,13,14,16)
InChIKeyAGCSKRGLLDVCEL-UHFFFAOYSA-N
XLogP0.60
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate
CID 16646134
tert-butyl 2-[(4,6-dimethylpyrimidin-2-yl)amino]acetate
CID 143675559
dimethyl (2E)-2-methoxyiminobutanedioate
CID 5365394
ethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate
CID 51056605
N-[(Z)-1-(2,5-dimethoxyphenyl)ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013734
methyl 2-[(2-hydrazinyl-6-methylpyrimidin-4-yl)amino]acetate
CID 80944792
dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate
CID 123804912
N-[2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 2334192
propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 3965917
5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8825838
methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate
CID 139057389
dimethyl 2-(2-fluorophenyl)iminobutanedioate
CID 123352869

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate?
The IUPAC name of dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate (CID 4891941) is dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate.
What is the SMILES notation for dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate?
The canonical SMILES for dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate is COC(=O)CC(=NNc1nc(C)cc(C)n1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate?
The InChIKey is AGCSKRGLLDVCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-7-5-8(2)14-12(13-7)16-15-9(11(18)20-4)6-10(17)19-3/h5H,6H2,1-4H3,(H,13,14,16).
What are the key properties of dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate?
dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate has a molecular weight of 280.28 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate is sourced from PubChem (CID 4891941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).