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

C21H18ClN5O6 — CID 23486431

IUPACdimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NCc3ccccc3Cl)c2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C21H18ClN5O6/c1-32-20(28)13-7-14(21(29)33-2)9-15(8-13)26-19-17(27(30)31)18(24-11-25-19)23-10-12-5-3-4-6-16(12)22/h3-9,11H,10H2,1-2H3,(H2,23,24,25,26)
InChIKeyKZYJFJRSYFKQPT-UHFFFAOYSA-N
MW471.86 g/mol
LogP3.97
Rot. Bonds8

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

dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 23486431) has the molecular formula C21H18ClN5O6 and a molecular weight of 471.86 g/mol. Its IUPAC name is dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID23486431
Molecular FormulaC21H18ClN5O6
Molecular Weight471.86 g/mol
Exact Mass471.09
IUPAC Namedimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NCc3ccccc3Cl)c2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C21H18ClN5O6/c1-32-20(28)13-7-14(21(29)33-2)9-15(8-13)26-19-17(27(30)31)18(24-11-25-19)23-10-12-5-3-4-6-16(12)22/h3-9,11H,10H2,1-2H3,(H2,23,24,25,26)
InChIKeyKZYJFJRSYFKQPT-UHFFFAOYSA-N
XLogP3.97
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.86
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486256
1-[3-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486224
4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22538950
4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22533029
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
dimethyl 5-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486336
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 22537839
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486448
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393
N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537139

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 23486431) is dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(NCc3ccccc3Cl)c2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is KZYJFJRSYFKQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O6/c1-32-20(28)13-7-14(21(29)33-2)9-15(8-13)26-19-17(27(30)31)18(24-11-25-19)23-10-12-5-3-4-6-16(12)22/h3-9,11H,10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 471.86 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 23486431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).