methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate

C18H15Cl2N5O2 — CID 22546860

IUPACmethyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2N)cc1
InChIInChI=1S/C18H15Cl2N5O2/c1-27-18(26)10-2-4-11(5-3-10)24-16-15(21)17(23-9-22-16)25-12-6-7-13(19)14(20)8-12/h2-9H,21H2,1H3,(H2,22,23,24,25)
InChIKeyGKHFTDIDZLPPKD-UHFFFAOYSA-N
MW404.26 g/mol
LogP4.64
Rot. Bonds5

About methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22546860) has the molecular formula C18H15Cl2N5O2 and a molecular weight of 404.26 g/mol. Its IUPAC name is methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID22546860
Molecular FormulaC18H15Cl2N5O2
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC Namemethyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2N)cc1
InChIInChI=1S/C18H15Cl2N5O2/c1-27-18(26)10-2-4-11(5-3-10)24-16-15(21)17(23-9-22-16)25-12-6-7-13(19)14(20)8-12/h2-9H,21H2,1H3,(H2,22,23,24,25)
InChIKeyGKHFTDIDZLPPKD-UHFFFAOYSA-N
XLogP4.64
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149489
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670
methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
4-N-(3,4-dichlorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546939
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate (CID 22546860) is methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2N)cc1.
What is the InChIKey of methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is GKHFTDIDZLPPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2/c1-27-18(26)10-2-4-11(5-3-10)24-16-15(21)17(23-9-22-16)25-12-6-7-13(19)14(20)8-12/h2-9H,21H2,1H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 404.26 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22546860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).