methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate

C18H20N4O5 — CID 22533794

IUPACmethyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(OC3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O5/c1-26-18(23)12-7-9-13(10-8-12)21-16-15(22(24)25)17(20-11-19-16)27-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,19,20,21)
InChIKeyQUBVVVADCDSFSH-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.63
Rot. Bonds6

About methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate

methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate (PubChem CID 22533794) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate
PubChem CID22533794
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Namemethyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(OC3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O5/c1-26-18(23)12-7-9-13(10-8-12)21-16-15(22(24)25)17(20-11-19-16)27-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,19,20,21)
InChIKeyQUBVVVADCDSFSH-UHFFFAOYSA-N
XLogP3.63
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486442
N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23495218
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23480737
6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 22530624
1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
6-cyclohexyloxy-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525692
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 22547754
N-(5-bromo-2-pyridinyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22531392
methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478991

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate (CID 22533794) is methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2ncnc(OC3CCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate?
The InChIKey is QUBVVVADCDSFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-26-18(23)12-7-9-13(10-8-12)21-16-15(22(24)25)17(20-11-19-16)27-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,19,20,21).
What are the key properties of methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate?
methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate has a molecular weight of 372.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 22533794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).