1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone

C22H23N3O4 — CID 117092155

IUPAC1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone
SMILESCOc1cc(Nc2nc(-c3cccc(C(C)=O)c3)ncc2C)cc(OC)c1OC
InChIInChI=1S/C22H23N3O4/c1-13-12-23-22(16-8-6-7-15(9-16)14(2)26)25-21(13)24-17-10-18(27-3)20(29-5)19(11-17)28-4/h6-12H,1-5H3,(H,23,24,25)
InChIKeyKWRRCLJWFYPWGL-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.42
Rot. Bonds7

About 1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone

1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone (PubChem CID 117092155) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone
PubChem CID117092155
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone
SMILESCOc1cc(Nc2nc(-c3cccc(C(C)=O)c3)ncc2C)cc(OC)c1OC
InChIInChI=1S/C22H23N3O4/c1-13-12-23-22(16-8-6-7-15(9-16)14(2)26)25-21(13)24-17-10-18(27-3)20(29-5)19(11-17)28-4/h6-12H,1-5H3,(H,23,24,25)
InChIKeyKWRRCLJWFYPWGL-UHFFFAOYSA-N
XLogP4.42
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[2-(3-acetylphenyl)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 117083241
5-methyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine
CID 117091971
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
N-[3-[6-(3,4-dimethoxy-5-methylanilino)pyrazin-2-yl]phenyl]acetamide
CID 155070797
2-(3-aminophenyl)-6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 117092365
1-[3-(4-anilino-6-methoxy-1,3,5-triazin-2-yl)phenyl]ethanone
CID 117089057
5-chloro-N-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;3-[7-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 162089183
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
4-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23535998
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
N-(3-acetylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2406485
4-phenyl-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536125

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone (CID 117092155) is 1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone is COc1cc(Nc2nc(-c3cccc(C(C)=O)c3)ncc2C)cc(OC)c1OC.
What is the InChIKey of 1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone?
The InChIKey is KWRRCLJWFYPWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-12-23-22(16-8-6-7-15(9-16)14(2)26)25-21(13)24-17-10-18(27-3)20(29-5)19(11-17)28-4/h6-12H,1-5H3,(H,23,24,25).
What are the key properties of 1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone?
1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone has a molecular weight of 393.44 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117092155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).