ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate

C23H25N5O4 — CID 127048473

IUPACethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(NCCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C23H25N5O4/c1-2-32-21(29)17-27(16-19-11-7-4-8-12-19)22-20(28(30)31)15-25-23(26-22)24-14-13-18-9-5-3-6-10-18/h3-12,15H,2,13-14,16-17H2,1H3,(H,24,25,26)
InChIKeyURBHAMGISFOPTF-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.61
Rot. Bonds11

About ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate

ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate (PubChem CID 127048473) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate
PubChem CID127048473
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Nameethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(NCCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C23H25N5O4/c1-2-32-21(29)17-27(16-19-11-7-4-8-12-19)22-20(28(30)31)15-25-23(26-22)24-14-13-18-9-5-3-6-10-18/h3-12,15H,2,13-14,16-17H2,1H3,(H,24,25,26)
InChIKeyURBHAMGISFOPTF-UHFFFAOYSA-N
XLogP3.61
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate (CID 127048473) is ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)c1nc(NCCc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate?
The InChIKey is URBHAMGISFOPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-2-32-21(29)17-27(16-19-11-7-4-8-12-19)22-20(28(30)31)15-25-23(26-22)24-14-13-18-9-5-3-6-10-18/h3-12,15H,2,13-14,16-17H2,1H3,(H,24,25,26).
What are the key properties of ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate?
ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate has a molecular weight of 435.48 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 127048473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).