ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate

C21H21N5O4 — CID 127051759

IUPACethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(Nc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O4/c1-2-30-19(27)15-25(14-16-9-5-3-6-10-16)20-18(26(28)29)13-22-21(24-20)23-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3,(H,22,23,24)
InChIKeyNJFUELWERWYCJY-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.70
Rot. Bonds9

About ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate

ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate (PubChem CID 127051759) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate
PubChem CID127051759
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Nameethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(Nc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O4/c1-2-30-19(27)15-25(14-16-9-5-3-6-10-16)20-18(26(28)29)13-22-21(24-20)23-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3,(H,22,23,24)
InChIKeyNJFUELWERWYCJY-UHFFFAOYSA-N
XLogP3.70
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.70
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-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate?
The IUPAC name of ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate (CID 127051759) is ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate?
The canonical SMILES for ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate is CCOC(=O)CN(Cc1ccccc1)c1nc(Nc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate?
The InChIKey is NJFUELWERWYCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-2-30-19(27)15-25(14-16-9-5-3-6-10-16)20-18(26(28)29)13-22-21(24-20)23-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3,(H,22,23,24).
What are the key properties of ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate?
ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate has a molecular weight of 407.43 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-benzylamino]acetate is sourced from PubChem (CID 127051759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).