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

C19H18BrN5O2 — CID 19148093

IUPACmethyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2ccccc2Br)c1N
InChIInChI=1S/C19H18BrN5O2/c1-25(15-10-6-3-7-12(15)19(26)27-2)18-16(21)17(22-11-23-18)24-14-9-5-4-8-13(14)20/h3-11H,21H2,1-2H3,(H,22,23,24)
InChIKeyAXCMQSMVXKXDNN-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.12
Rot. Bonds5

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

methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate (PubChem CID 19148093) has the molecular formula C19H18BrN5O2 and a molecular weight of 428.29 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate
PubChem CID19148093
Molecular FormulaC19H18BrN5O2
Molecular Weight428.29 g/mol
Exact Mass427.06
IUPAC Namemethyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2ccccc2Br)c1N
InChIInChI=1S/C19H18BrN5O2/c1-25(15-10-6-3-7-12(15)19(26)27-2)18-16(21)17(22-11-23-18)24-14-9-5-4-8-13(14)20/h3-11H,21H2,1-2H3,(H,22,23,24)
InChIKeyAXCMQSMVXKXDNN-UHFFFAOYSA-N
XLogP4.12
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19146795
methyl 2-[[5-amino-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]benzoate
CID 19144691
methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22546112
methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
CID 19137217
methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22543987
methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19154066
methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 19136754
methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 19135033
methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
CID 19146230
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate (CID 19148093) is methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(Nc2ccccc2Br)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is AXCMQSMVXKXDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2/c1-25(15-10-6-3-7-12(15)19(26)27-2)18-16(21)17(22-11-23-18)24-14-9-5-4-8-13(14)20/h3-11H,21H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 428.29 g/mol, XLogP of 4.12, 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-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 19148093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).