ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate

C22H23N5O5 — CID 127051760

IUPACethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(Nc2cccc(OC)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O5/c1-3-32-20(28)15-26(14-16-8-5-4-6-9-16)21-19(27(29)30)13-23-22(25-21)24-17-10-7-11-18(12-17)31-2/h4-13H,3,14-15H2,1-2H3,(H,23,24,25)
InChIKeyOLNGLSJSUKXZIW-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.71
Rot. Bonds10

About ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate

ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate (PubChem CID 127051760) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate
PubChem CID127051760
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Nameethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(Nc2cccc(OC)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O5/c1-3-32-20(28)15-26(14-16-8-5-4-6-9-16)21-19(27(29)30)13-23-22(25-21)24-17-10-7-11-18(12-17)31-2/h4-13H,3,14-15H2,1-2H3,(H,23,24,25)
InChIKeyOLNGLSJSUKXZIW-UHFFFAOYSA-N
XLogP3.71
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate (CID 127051760) is ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)c1nc(Nc2cccc(OC)c2)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate?
The InChIKey is OLNGLSJSUKXZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-3-32-20(28)15-26(14-16-8-5-4-6-9-16)21-19(27(29)30)13-23-22(25-21)24-17-10-7-11-18(12-17)31-2/h4-13H,3,14-15H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate?
ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate has a molecular weight of 437.46 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 127051760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).