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

C23H20N6O4 — CID 22547710

IUPACdimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Nc3cccc4ncccc34)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C23H20N6O4/c1-32-22(30)13-9-14(23(31)33-2)11-15(10-13)28-20-19(24)21(27-12-26-20)29-18-7-3-6-17-16(18)5-4-8-25-17/h3-12H,24H2,1-2H3,(H2,26,27,28,29)
InChIKeyIFISKWZAXYNKJY-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.67
Rot. Bonds6

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

dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547710) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547710
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Namedimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Nc3cccc4ncccc34)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C23H20N6O4/c1-32-22(30)13-9-14(23(31)33-2)11-15(10-13)28-20-19(24)21(27-12-26-20)29-18-7-3-6-17-16(18)5-4-8-25-17/h3-12H,24H2,1-2H3,(H2,26,27,28,29)
InChIKeyIFISKWZAXYNKJY-UHFFFAOYSA-N
XLogP3.67
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19152886
N-[4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19152855
4-N-(3,5-dichlorophenyl)-6-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 22545033
dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22544031
6-N-pyridin-3-yl-4-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 19145481
6-N-(2,3-dimethylphenyl)-4-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 19143217
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670
6-N-naphthalen-1-yl-4-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 19145076
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
N'-[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150903
dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547762
4-N-(6-methyl-2-pyridinyl)-6-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 22542411

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547710) is dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(Nc3cccc4ncccc34)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is IFISKWZAXYNKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-32-22(30)13-9-14(23(31)33-2)11-15(10-13)28-20-19(24)21(27-12-26-20)29-18-7-3-6-17-16(18)5-4-8-25-17/h3-12H,24H2,1-2H3,(H2,26,27,28,29).
What are the key properties of dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 444.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).