dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate

C22H22N4O4 — CID 168646676

IUPACdimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Nc3nc(C)cc(C)n3)cc2)C=CC=C1
InChIInChI=1S/C22H22N4O4/c1-14-13-15(2)24-22(23-14)25-16-8-10-17(11-9-16)26-12-6-5-7-18(20(27)29-3)19(26)21(28)30-4/h5-13H,1-4H3,(H,23,24,25)
InChIKeyLUASGCXMUJRFRI-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.33
Rot. Bonds5

About dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646676) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate
PubChem CID168646676
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namedimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Nc3nc(C)cc(C)n3)cc2)C=CC=C1
InChIInChI=1S/C22H22N4O4/c1-14-13-15(2)24-22(23-14)25-16-8-10-17(11-9-16)26-12-6-5-7-18(20(27)29-3)19(26)21(28)30-4/h5-13H,1-4H3,(H,23,24,25)
InChIKeyLUASGCXMUJRFRI-UHFFFAOYSA-N
XLogP3.33
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
CID 168648446
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168649982
dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648290
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
dimethyl 1-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168647391
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate (CID 168646676) is dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Nc3nc(C)cc(C)n3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is LUASGCXMUJRFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-13-15(2)24-22(23-14)25-16-8-10-17(11-9-16)26-12-6-5-7-18(20(27)29-3)19(26)21(28)30-4/h5-13H,1-4H3,(H,23,24,25).
What are the key properties of dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).