N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide

C22H17N5O4 — CID 122309556

IUPACN-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C22H17N5O4/c1-15-23-20(26-11-2-3-12-26)14-21(24-15)31-19-9-7-17(8-10-19)25-22(28)16-5-4-6-18(13-16)27(29)30/h2-14H,1H3,(H,25,28)
InChIKeyYKZLEVPXMKQNRV-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.53
Rot. Bonds6

About N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide

N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide (PubChem CID 122309556) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide
PubChem CID122309556
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC NameN-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C22H17N5O4/c1-15-23-20(26-11-2-3-12-26)14-21(24-15)31-19-9-7-17(8-10-19)25-22(28)16-5-4-6-18(13-16)27(29)30/h2-14H,1H3,(H,25,28)
InChIKeyYKZLEVPXMKQNRV-UHFFFAOYSA-N
XLogP4.53
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]naphthalene-2-carboxamide
CID 122309228
4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309207
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]thiophene-3-carboxamide
CID 122309355
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide
CID 122310691
3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309180
3,5-dinitro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122308001
2-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309202
3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309934
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea
CID 122309272
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide
CID 46267970
2-ethoxy-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]naphthalene-1-carboxamide
CID 122309380
1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309542

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide (CID 122309556) is N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide is Cc1nc(Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(-n2cccc2)n1.
What is the InChIKey of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide?
The InChIKey is YKZLEVPXMKQNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-15-23-20(26-11-2-3-12-26)14-21(24-15)31-19-9-7-17(8-10-19)25-22(28)16-5-4-6-18(13-16)27(29)30/h2-14H,1H3,(H,25,28).
What are the key properties of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide?
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide has a molecular weight of 415.41 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide is sourced from PubChem (CID 122309556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).