1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide

C20H21N7O3S — CID 122313305

IUPAC1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccc(Oc3cc(-n4ccnc4)nc(C)n3)cc2)nc1C
InChIInChI=1S/C20H21N7O3S/c1-4-26-12-20(24-15(26)3)31(28,29)25-16-5-7-17(8-6-16)30-19-11-18(22-14(2)23-19)27-10-9-21-13-27/h5-13,25H,4H2,1-3H3
InChIKeyMCJAUTVGHJPIOZ-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.09
Rot. Bonds7

About 1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide

1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide (PubChem CID 122313305) has the molecular formula C20H21N7O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide
PubChem CID122313305
Molecular FormulaC20H21N7O3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccc(Oc3cc(-n4ccnc4)nc(C)n3)cc2)nc1C
InChIInChI=1S/C20H21N7O3S/c1-4-26-12-20(24-15(26)3)31(28,29)25-16-5-7-17(8-6-16)30-19-11-18(22-14(2)23-19)27-10-9-21-13-27/h5-13,25H,4H2,1-3H3
InChIKeyMCJAUTVGHJPIOZ-UHFFFAOYSA-N
XLogP3.09
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-ethyl-2-methyl-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]imidazole-4-sulfonamide
CID 122310282
4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122313083
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]butane-1-sulfonamide
CID 122313112
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide
CID 122311793
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122313345
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122312969
5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide
CID 122313251
2-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]butanamide
CID 122312976
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 122313308
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-iodobenzamide
CID 122313331
1-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 122309537
1-(1,2-benzoxazol-3-yl)-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
CID 122313302

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide?
The IUPAC name of 1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide (CID 122313305) is 1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide is CCn1cc(S(=O)(=O)Nc2ccc(Oc3cc(-n4ccnc4)nc(C)n3)cc2)nc1C.
What is the InChIKey of 1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide?
The InChIKey is MCJAUTVGHJPIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S/c1-4-26-12-20(24-15(26)3)31(28,29)25-16-5-7-17(8-6-16)30-19-11-18(22-14(2)23-19)27-10-9-21-13-27/h5-13,25H,4H2,1-3H3.
What are the key properties of 1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide?
1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide has a molecular weight of 439.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide is sourced from PubChem (CID 122313305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).