3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide

C21H14N6O6 — CID 122309180

IUPAC3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
SMILESO=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N6O6/c28-21(14-9-16(26(29)30)11-17(10-14)27(31)32)24-15-3-5-18(6-4-15)33-20-12-19(22-13-23-20)25-7-1-2-8-25/h1-13H,(H,24,28)
InChIKeyLHHXUVPZANTMFM-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.13
Rot. Bonds7

About 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide

3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide (PubChem CID 122309180) has the molecular formula C21H14N6O6 and a molecular weight of 446.38 g/mol. Its IUPAC name is 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
PubChem CID122309180
Molecular FormulaC21H14N6O6
Molecular Weight446.38 g/mol
Exact Mass446.10
IUPAC Name3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
SMILESO=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N6O6/c28-21(14-9-16(26(29)30)11-17(10-14)27(31)32)24-15-3-5-18(6-4-15)33-20-12-19(22-13-23-20)25-7-1-2-8-25/h1-13H,(H,24,28)
InChIKeyLHHXUVPZANTMFM-UHFFFAOYSA-N
XLogP4.13
TPSA155.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.13
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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Related Compounds

3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122308001
3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309934
4-(dimethylamino)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309038
4-cyano-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309040
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide
CID 122309556
2,2-diphenyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122308873
N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-3,5-dimethylbenzamide
CID 122311892
3-methoxy-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-4-carboxamide
CID 122309030
2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309080
1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308884
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308965
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122309166

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide (CID 122309180) is 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide is O=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The InChIKey is LHHXUVPZANTMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O6/c28-21(14-9-16(26(29)30)11-17(10-14)27(31)32)24-15-3-5-18(6-4-15)33-20-12-19(22-13-23-20)25-7-1-2-8-25/h1-13H,(H,24,28).
What are the key properties of 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide has a molecular weight of 446.38 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide is sourced from PubChem (CID 122309180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).