4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide

C26H26N4O2 — CID 122309207

IUPAC4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C26H26N4O2/c1-18-27-23(30-15-5-6-16-30)17-24(28-18)32-22-13-11-21(12-14-22)29-25(31)19-7-9-20(10-8-19)26(2,3)4/h5-17H,1-4H3,(H,29,31)
InChIKeyQIQJBEMMDPYEBQ-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.92
Rot. Bonds5

About 4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide

4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide (PubChem CID 122309207) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
PubChem CID122309207
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C26H26N4O2/c1-18-27-23(30-15-5-6-16-30)17-24(28-18)32-22-13-11-21(12-14-22)29-25(31)19-7-9-20(10-8-19)26(2,3)4/h5-17H,1-4H3,(H,29,31)
InChIKeyQIQJBEMMDPYEBQ-UHFFFAOYSA-N
XLogP5.92
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide
CID 122309414
4-tert-butyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122312986
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]naphthalene-2-carboxamide
CID 122309228
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]thiophene-3-carboxamide
CID 122309355
2-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309202
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide
CID 122309556
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea
CID 122309272
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-(trifluoromethoxy)benzamide
CID 122313208
4-fluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309974
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122309349
4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122310307
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 4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide (CID 122309207) is 4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide is Cc1nc(Oc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(-n2cccc2)n1.
What is the InChIKey of 4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The InChIKey is QIQJBEMMDPYEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-18-27-23(30-15-5-6-16-30)17-24(28-18)32-22-13-11-21(12-14-22)29-25(31)19-7-9-20(10-8-19)26(2,3)4/h5-17H,1-4H3,(H,29,31).
What are the key properties of 4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide has a molecular weight of 426.52 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide is sourced from PubChem (CID 122309207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).