dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

C20H24N4O5 — CID 22547754

IUPACdimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(OC3CCCCC3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H24N4O5/c1-27-19(25)12-8-13(20(26)28-2)10-14(9-12)24-17-16(21)18(23-11-22-17)29-15-6-4-3-5-7-15/h8-11,15H,3-7,21H2,1-2H3,(H,22,23,24)
InChIKeyRTGVKPQPNYWWTI-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.09
Rot. Bonds6

About dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 22547754) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
PubChem CID22547754
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Namedimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(OC3CCCCC3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H24N4O5/c1-27-19(25)12-8-13(20(26)28-2)10-14(9-12)24-17-16(21)18(23-11-22-17)29-15-6-4-3-5-7-15/h8-11,15H,3-7,21H2,1-2H3,(H,22,23,24)
InChIKeyRTGVKPQPNYWWTI-UHFFFAOYSA-N
XLogP3.09
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486442
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756
dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547584
6-cyclohexyloxy-4-N-(3,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 22546948
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533794
dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547596
6-cyclohexyloxy-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 19146561
dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547635
dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547619
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (CID 22547754) is dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(OC3CCCCC3)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The InChIKey is RTGVKPQPNYWWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-27-19(25)12-8-13(20(26)28-2)10-14(9-12)24-17-16(21)18(23-11-22-17)29-15-6-4-3-5-7-15/h8-11,15H,3-7,21H2,1-2H3,(H,22,23,24).
What are the key properties of dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).