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

C23H25N5O5 — CID 127048471

IUPACethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(NCc2cccc(OC)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C23H25N5O5/c1-3-33-21(29)16-27(15-17-8-5-4-6-9-17)22-20(28(30)31)14-25-23(26-22)24-13-18-10-7-11-19(12-18)32-2/h4-12,14H,3,13,15-16H2,1-2H3,(H,24,25,26)
InChIKeyTWJXKWGQIRJMTJ-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.58
Rot. Bonds11

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

ethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate (PubChem CID 127048471) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate
PubChem CID127048471
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Nameethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(NCc2cccc(OC)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C23H25N5O5/c1-3-33-21(29)16-27(15-17-8-5-4-6-9-17)22-20(28(30)31)14-25-23(26-22)24-13-18-10-7-11-19(12-18)32-2/h4-12,14H,3,13,15-16H2,1-2H3,(H,24,25,26)
InChIKeyTWJXKWGQIRJMTJ-UHFFFAOYSA-N
XLogP3.58
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.58
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-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate (CID 127048471) is ethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)c1nc(NCc2cccc(OC)c2)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate?
The InChIKey is TWJXKWGQIRJMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-3-33-21(29)16-27(15-17-8-5-4-6-9-17)22-20(28(30)31)14-25-23(26-22)24-13-18-10-7-11-19(12-18)32-2/h4-12,14H,3,13,15-16H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate?
ethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate has a molecular weight of 451.48 g/mol, XLogP of 3.58, 11 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-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 127048471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).