ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate

C15H17N5O4 — CID 23487216

IUPACethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCNc1ncnc(Nc2cccc(C(=O)OCC)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O4/c1-3-16-13-12(20(22)23)14(18-9-17-13)19-11-7-5-6-10(8-11)15(21)24-4-2/h5-9H,3-4H2,1-2H3,(H2,16,17,18,19)
InChIKeyULSCSDUYHJYTEO-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.74
Rot. Bonds7

About ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23487216) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23487216
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Nameethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCNc1ncnc(Nc2cccc(C(=O)OCC)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O4/c1-3-16-13-12(20(22)23)14(18-9-17-13)19-11-7-5-6-10(8-11)15(21)24-4-2/h5-9H,3-4H2,1-2H3,(H2,16,17,18,19)
InChIKeyULSCSDUYHJYTEO-UHFFFAOYSA-N
XLogP2.74
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
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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Related Compounds

ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844
ethyl 3-[[5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 22526727
1-[3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486044
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538223
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227
ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488606
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 23480002
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538222

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 23487216) is ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate is CCNc1ncnc(Nc2cccc(C(=O)OCC)c2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is ULSCSDUYHJYTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-3-16-13-12(20(22)23)14(18-9-17-13)19-11-7-5-6-10(8-11)15(21)24-4-2/h5-9H,3-4H2,1-2H3,(H2,16,17,18,19).
What are the key properties of ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 331.33 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23487216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).