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

C20H25N5O4 — CID 22547584

IUPACdimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(N3CCCCCC3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H25N5O4/c1-28-19(26)13-9-14(20(27)29-2)11-15(10-13)24-17-16(21)18(23-12-22-17)25-7-5-3-4-6-8-25/h9-12H,3-8,21H2,1-2H3,(H,22,23,24)
InChIKeyBVJWAABIVPQDNU-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.76
Rot. Bonds5

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

dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547584) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547584
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Namedimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(N3CCCCCC3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H25N5O4/c1-28-19(26)13-9-14(20(27)29-2)11-15(10-13)24-17-16(21)18(23-12-22-17)25-7-5-3-4-6-8-25/h9-12H,3-8,21H2,1-2H3,(H,22,23,24)
InChIKeyBVJWAABIVPQDNU-UHFFFAOYSA-N
XLogP2.76
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547596
dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547648
dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 22547754
6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19137874
dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547762
4-N-(4-ethylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22544263
6-piperidin-1-yl-4-N-pyridin-4-ylpyrimidine-4,5-diamine
CID 22543393
6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19137872
6-(azepan-1-yl)-4-N-(4-bromophenyl)pyrimidine-4,5-diamine
CID 19137871
4-N-(4-bromophenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 19137506
6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine
CID 22547783
4-N-(3-methylphenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137318

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547584) is dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(N3CCCCCC3)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is BVJWAABIVPQDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-28-19(26)13-9-14(20(27)29-2)11-15(10-13)24-17-16(21)18(23-12-22-17)25-7-5-3-4-6-8-25/h9-12H,3-8,21H2,1-2H3,(H,22,23,24).
What are the key properties of dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.76, 5 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-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).