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

C20H25N5O4 — CID 22538223

IUPACethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H25N5O4/c1-2-29-20(26)14-8-7-11-16(12-14)24-19-17(25(27)28)18(21-13-22-19)23-15-9-5-3-4-6-10-15/h7-8,11-13,15H,2-6,9-10H2,1H3,(H2,21,22,23,24)
InChIKeyCKSJYFNDCZWPSJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.44
Rot. Bonds7

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

ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22538223) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22538223
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nameethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H25N5O4/c1-2-29-20(26)14-8-7-11-16(12-14)24-19-17(25(27)28)18(21-13-22-19)23-15-9-5-3-4-6-10-15/h7-8,11-13,15H,2-6,9-10H2,1H3,(H2,21,22,23,24)
InChIKeyCKSJYFNDCZWPSJ-UHFFFAOYSA-N
XLogP4.44
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.44
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-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[[5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 22526727
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487216
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 23480002
ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488606
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538222
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22538223) is ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is CKSJYFNDCZWPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-2-29-20(26)14-8-7-11-16(12-14)24-19-17(25(27)28)18(21-13-22-19)23-15-9-5-3-4-6-10-15/h7-8,11-13,15H,2-6,9-10H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 399.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22538223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).