N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide

C20H16N6O5 — CID 122313887

IUPACN-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide
SMILESCc1ncn(-c2cc(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)ncn2)c1C
InChIInChI=1S/C20H16N6O5/c1-12-13(2)25(11-23-12)17-9-18(22-10-21-17)30-15-5-3-14(4-6-15)24-20(27)16-7-8-19(31-16)26(28)29/h3-11H,1-2H3,(H,24,27)
InChIKeyCTBXMOXFHFBPOK-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.82
Rot. Bonds6

About N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide (PubChem CID 122313887) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide
PubChem CID122313887
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC NameN-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide
SMILESCc1ncn(-c2cc(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)ncn2)c1C
InChIInChI=1S/C20H16N6O5/c1-12-13(2)25(11-23-12)17-9-18(22-10-21-17)30-15-5-3-14(4-6-15)24-20(27)16-7-8-19(31-16)26(28)29/h3-11H,1-2H3,(H,24,27)
InChIKeyCTBXMOXFHFBPOK-UHFFFAOYSA-N
XLogP3.82
TPSA138.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.82
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

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide
CID 122314087
4-cyano-N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122313953
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-(3-methylphenoxy)acetamide
CID 122313922
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122313875
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122345385
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-propylthiadiazole-5-carboxamide
CID 122313894
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-ethoxynaphthalene-1-carboxamide
CID 122313915
N-(6-methoxy-3-pyridinyl)-5-nitrofuran-2-carboxamide
CID 51143054
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 122314022
3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309180
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 122313569
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide (CID 122313887) is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide is Cc1ncn(-c2cc(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)ncn2)c1C.
What is the InChIKey of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is CTBXMOXFHFBPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-12-13(2)25(11-23-12)17-9-18(22-10-21-17)30-15-5-3-14(4-6-15)24-20(27)16-7-8-19(31-16)26(28)29/h3-11H,1-2H3,(H,24,27).
What are the key properties of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide?
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 122313887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).