dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C21H16Cl2N6O7 — CID 23486379

IUPACdimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C21H16Cl2N6O7/c1-35-20(31)10-5-11(21(32)36-2)7-13(6-10)26-17-16(29(33)34)18(25-9-24-17)27-28-19(30)14-4-3-12(22)8-15(14)23/h3-9H,1-2H3,(H,28,30)(H2,24,25,26,27)
InChIKeyMYEGVHLQBTYPAL-UHFFFAOYSA-N
MW535.30 g/mol
LogP3.77
Rot. Bonds8

About dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 23486379) has the molecular formula C21H16Cl2N6O7 and a molecular weight of 535.30 g/mol. Its IUPAC name is dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID23486379
Molecular FormulaC21H16Cl2N6O7
Molecular Weight535.30 g/mol
Exact Mass534.05
IUPAC Namedimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C21H16Cl2N6O7/c1-35-20(31)10-5-11(21(32)36-2)7-13(6-10)26-17-16(29(33)34)18(25-9-24-17)27-28-19(30)14-4-3-12(22)8-15(14)23/h3-9H,1-2H3,(H,28,30)(H2,24,25,26,27)
InChIKeyMYEGVHLQBTYPAL-UHFFFAOYSA-N
XLogP3.77
TPSA174.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.30
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide
CID 22536432
2,4-dichloro-N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22534722
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478781
dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486384
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22531329
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22534141
2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526397

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 23486379) is dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is MYEGVHLQBTYPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O7/c1-35-20(31)10-5-11(21(32)36-2)7-13(6-10)26-17-16(29(33)34)18(25-9-24-17)27-28-19(30)14-4-3-12(22)8-15(14)23/h3-9H,1-2H3,(H,28,30)(H2,24,25,26,27).
What are the key properties of dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 535.30 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 23486379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).