methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate

C19H17Cl2N5O2 — CID 19146795

IUPACmethyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(Cl)ccc2Cl)c1N
InChIInChI=1S/C19H17Cl2N5O2/c1-26(15-6-4-3-5-12(15)19(27)28-2)18-16(22)17(23-10-24-18)25-14-9-11(20)7-8-13(14)21/h3-10H,22H2,1-2H3,(H,23,24,25)
InChIKeyWBGFPOPVXHYQGY-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.66
Rot. Bonds5

About methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate

methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate (PubChem CID 19146795) has the molecular formula C19H17Cl2N5O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
PubChem CID19146795
Molecular FormulaC19H17Cl2N5O2
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Namemethyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(Cl)ccc2Cl)c1N
InChIInChI=1S/C19H17Cl2N5O2/c1-26(15-6-4-3-5-12(15)19(27)28-2)18-16(22)17(23-10-24-18)25-14-9-11(20)7-8-13(14)21/h3-10H,22H2,1-2H3,(H,23,24,25)
InChIKeyWBGFPOPVXHYQGY-UHFFFAOYSA-N
XLogP4.66
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22546112
methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19148093
methyl 2-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19143246
methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19147040
methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate
CID 22544635
methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22543987
methyl 2-[[5-amino-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]benzoate
CID 19144691
methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
CID 19137217
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19154066
methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23479783
N'-[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19146738

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate (CID 19146795) is methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(Cl)ccc2Cl)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is WBGFPOPVXHYQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2/c1-26(15-6-4-3-5-12(15)19(27)28-2)18-16(22)17(23-10-24-18)25-14-9-11(20)7-8-13(14)21/h3-10H,22H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 418.28 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 19146795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).