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

C26H23N5O5 — CID 22547745

IUPACdimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C26H23N5O5/c1-34-25(32)16-12-17(26(33)35-2)14-19(13-16)31-24-22(27)23(28-15-29-24)30-18-8-10-21(11-9-18)36-20-6-4-3-5-7-20/h3-15H,27H2,1-2H3,(H2,28,29,30,31)
InChIKeyIRARXWTVHLGSKI-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.91
Rot. Bonds8

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

dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547745) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547745
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC Namedimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C26H23N5O5/c1-34-25(32)16-12-17(26(33)35-2)14-19(13-16)31-24-22(27)23(28-15-29-24)30-18-8-10-21(11-9-18)36-20-6-4-3-5-7-20/h3-15H,27H2,1-2H3,(H2,28,29,30,31)
InChIKeyIRARXWTVHLGSKI-UHFFFAOYSA-N
XLogP4.91
TPSA137.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22544031
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393
4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546325
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134746
4-N-(3,4-dichlorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546939
4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid
CID 19152597
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670
4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153925

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547745) is dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is IRARXWTVHLGSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-34-25(32)16-12-17(26(33)35-2)14-19(13-16)31-24-22(27)23(28-15-29-24)30-18-8-10-21(11-9-18)36-20-6-4-3-5-7-20/h3-15H,27H2,1-2H3,(H2,28,29,30,31).
What are the key properties of dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 485.50 g/mol, XLogP of 4.91, 8 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-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).