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

C22H23N5O4 — CID 127048472

IUPACethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(NCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O4/c1-2-31-20(28)16-26(15-18-11-7-4-8-12-18)21-19(27(29)30)14-24-22(25-21)23-13-17-9-5-3-6-10-17/h3-12,14H,2,13,15-16H2,1H3,(H,23,24,25)
InChIKeyUIKSQHNSLCHWCR-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.57
Rot. Bonds10

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

ethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate (PubChem CID 127048472) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate
PubChem CID127048472
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Nameethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(NCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O4/c1-2-31-20(28)16-26(15-18-11-7-4-8-12-18)21-19(27(29)30)14-24-22(25-21)23-13-17-9-5-3-6-10-17/h3-12,14H,2,13,15-16H2,1H3,(H,23,24,25)
InChIKeyUIKSQHNSLCHWCR-UHFFFAOYSA-N
XLogP3.57
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.57
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-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate (CID 127048472) is ethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)c1nc(NCc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate?
The InChIKey is UIKSQHNSLCHWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-2-31-20(28)16-26(15-18-11-7-4-8-12-18)21-19(27(29)30)14-24-22(25-21)23-13-17-9-5-3-6-10-17/h3-12,14H,2,13,15-16H2,1H3,(H,23,24,25).
What are the key properties of ethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate?
ethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate has a molecular weight of 421.46 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 127048472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).