ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate

C28H23N5O6 — CID 18916899

IUPACethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2nc(NCc3ccccc3)c([N+](=O)[O-])c(Oc3cc(C#N)ccc3C)n2)cc1
InChIInChI=1S/C28H23N5O6/c1-3-37-27(34)21-11-13-22(14-12-21)38-28-31-25(30-17-19-7-5-4-6-8-19)24(33(35)36)26(32-28)39-23-15-20(16-29)10-9-18(23)2/h4-15H,3,17H2,1-2H3,(H,30,31,32)
InChIKeySFVKUBKLIJCWHM-UHFFFAOYSA-N
MW525.52 g/mol
LogP5.94
Rot. Bonds10

About ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate

ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate (PubChem CID 18916899) has the molecular formula C28H23N5O6 and a molecular weight of 525.52 g/mol. Its IUPAC name is ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate
PubChem CID18916899
Molecular FormulaC28H23N5O6
Molecular Weight525.52 g/mol
Exact Mass525.16
IUPAC Nameethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2nc(NCc3ccccc3)c([N+](=O)[O-])c(Oc3cc(C#N)ccc3C)n2)cc1
InChIInChI=1S/C28H23N5O6/c1-3-37-27(34)21-11-13-22(14-12-21)38-28-31-25(30-17-19-7-5-4-6-8-19)24(33(35)36)26(32-28)39-23-15-20(16-29)10-9-18(23)2/h4-15H,3,17H2,1-2H3,(H,30,31,32)
InChIKeySFVKUBKLIJCWHM-UHFFFAOYSA-N
XLogP5.94
TPSA149.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
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'}

Analyze ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
CID 18916797
tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 18916975
[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea
CID 18916737
3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile
CID 18916946
tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate
CID 18916785
3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile
CID 18916657
ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 54004808
ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate
CID 22103135
2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
CID 18916827
ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102529
2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 22102539
2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 22102680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate?
The IUPAC name of ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate (CID 18916899) is ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate is CCOC(=O)c1ccc(Oc2nc(NCc3ccccc3)c([N+](=O)[O-])c(Oc3cc(C#N)ccc3C)n2)cc1.
What is the InChIKey of ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate?
The InChIKey is SFVKUBKLIJCWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O6/c1-3-37-27(34)21-11-13-22(14-12-21)38-28-31-25(30-17-19-7-5-4-6-8-19)24(33(35)36)26(32-28)39-23-15-20(16-29)10-9-18(23)2/h4-15H,3,17H2,1-2H3,(H,30,31,32).
What are the key properties of ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate?
ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate has a molecular weight of 525.52 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate is sourced from PubChem (CID 18916899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).