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

C28H22N4O3 — CID 122309414

IUPACN-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C28H22N4O3/c1-20-29-26(32-17-5-6-18-32)19-27(30-20)35-25-15-11-22(12-16-25)31-28(33)21-9-13-24(14-10-21)34-23-7-3-2-4-8-23/h2-19H,1H3,(H,31,33)
InChIKeySSRGJWFHGVLPLP-UHFFFAOYSA-N
MW462.51 g/mol
LogP6.41
Rot. Bonds7

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

N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide (PubChem CID 122309414) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide
PubChem CID122309414
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC NameN-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C28H22N4O3/c1-20-29-26(32-17-5-6-18-32)19-27(30-20)35-25-15-11-22(12-16-25)31-28(33)21-9-13-24(14-10-21)34-23-7-3-2-4-8-23/h2-19H,1H3,(H,31,33)
InChIKeySSRGJWFHGVLPLP-UHFFFAOYSA-N
XLogP6.41
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]naphthalene-2-carboxamide
CID 122309228
2-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309202
N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-phenoxybenzamide
CID 122312815
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]thiophene-3-carboxamide
CID 122309355
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea
CID 122309272
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide
CID 122309556
4-tert-butyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122312986
4-fluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309974
1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309284
4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122310307
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-(trifluoromethoxy)benzamide
CID 122313208

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide?
The IUPAC name of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide (CID 122309414) is N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide?
The canonical SMILES for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide is Cc1nc(Oc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc(-n2cccc2)n1.
What is the InChIKey of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide?
The InChIKey is SSRGJWFHGVLPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-20-29-26(32-17-5-6-18-32)19-27(30-20)35-25-15-11-22(12-16-25)31-28(33)21-9-13-24(14-10-21)34-23-7-3-2-4-8-23/h2-19H,1H3,(H,31,33).
What are the key properties of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide?
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide has a molecular weight of 462.51 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide is sourced from PubChem (CID 122309414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).