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'}

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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).