tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate

C31H29N5O7 — CID 18916975

IUPACtert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCCOc1ccc(C#N)cc1Oc1nc(NCc2ccccc2)c([N+](=O)[O-])c(Oc2cccc(C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C31H29N5O7/c1-5-40-24-15-14-21(18-32)16-25(24)42-30-34-27(33-19-20-10-7-6-8-11-20)26(36(38)39)28(35-30)41-23-13-9-12-22(17-23)29(37)43-31(2,3)4/h6-17H,5,19H2,1-4H3,(H,33,34,35)
InChIKeyYRNBJBZAQLALAH-UHFFFAOYSA-N
MW583.60 g/mol
LogP6.81
Rot. Bonds11

About tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate

tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate (PubChem CID 18916975) has the molecular formula C31H29N5O7 and a molecular weight of 583.60 g/mol. Its IUPAC name is tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
PubChem CID18916975
Molecular FormulaC31H29N5O7
Molecular Weight583.60 g/mol
Exact Mass583.21
IUPAC Nametert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCCOc1ccc(C#N)cc1Oc1nc(NCc2ccccc2)c([N+](=O)[O-])c(Oc2cccc(C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C31H29N5O7/c1-5-40-24-15-14-21(18-32)16-25(24)42-30-34-27(33-19-20-10-7-6-8-11-20)26(36(38)39)28(35-30)41-23-13-9-12-22(17-23)29(37)43-31(2,3)4/h6-17H,5,19H2,1-4H3,(H,33,34,35)
InChIKeyYRNBJBZAQLALAH-UHFFFAOYSA-N
XLogP6.81
TPSA158.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 56.81
H-Bond Donors ≤ 51
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 tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-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
ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate
CID 18916899
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
tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate
CID 18916877
ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 54004808
[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea
CID 18916737
3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile
CID 18916657
2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
CID 18916827
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
ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate
CID 22103135
3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
CID 22102534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate?
The IUPAC name of tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate (CID 18916975) is tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate?
The canonical SMILES for tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate is CCOc1ccc(C#N)cc1Oc1nc(NCc2ccccc2)c([N+](=O)[O-])c(Oc2cccc(C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate?
The InChIKey is YRNBJBZAQLALAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O7/c1-5-40-24-15-14-21(18-32)16-25(24)42-30-34-27(33-19-20-10-7-6-8-11-20)26(36(38)39)28(35-30)41-23-13-9-12-22(17-23)29(37)43-31(2,3)4/h6-17H,5,19H2,1-4H3,(H,33,34,35).
What are the key properties of tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate?
tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate has a molecular weight of 583.60 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 18916975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).