dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C20H17Cl2N5O4 — CID 22547670

IUPACdimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Nc3ccc(Cl)cc3Cl)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H17Cl2N5O4/c1-30-19(28)10-5-11(20(29)31-2)7-13(6-10)26-17-16(23)18(25-9-24-17)27-15-4-3-12(21)8-14(15)22/h3-9H,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyPUEKODVUOJZDCZ-UHFFFAOYSA-N
MW462.29 g/mol
LogP4.43
Rot. Bonds6

About dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547670) has the molecular formula C20H17Cl2N5O4 and a molecular weight of 462.29 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547670
Molecular FormulaC20H17Cl2N5O4
Molecular Weight462.29 g/mol
Exact Mass461.07
IUPAC Namedimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Nc3ccc(Cl)cc3Cl)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H17Cl2N5O4/c1-30-19(28)10-5-11(20(29)31-2)7-13(6-10)26-17-16(23)18(25-9-24-17)27-15-4-3-12(21)8-14(15)22/h3-9H,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyPUEKODVUOJZDCZ-UHFFFAOYSA-N
XLogP4.43
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547683
dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547577
6-N-(2,4-dichlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544993
dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22544031
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19149867
dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547710
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
6-N-(2,4-dichlorophenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19142724
6-N-(2,4-dichlorophenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541920
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547670) is dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(Nc3ccc(Cl)cc3Cl)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is PUEKODVUOJZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O4/c1-30-19(28)10-5-11(20(29)31-2)7-13(6-10)26-17-16(23)18(25-9-24-17)27-15-4-3-12(21)8-14(15)22/h3-9H,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 462.29 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).