methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate

C17H18BrN7O2 — CID 68820359

IUPACmethyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Nc2ncc(Br)c(NCCn3ccnc3)n2)c1
InChIInChI=1S/C17H18BrN7O2/c1-27-16(26)11-6-12(19)8-13(7-11)23-17-22-9-14(18)15(24-17)21-3-5-25-4-2-20-10-25/h2,4,6-10H,3,5,19H2,1H3,(H2,21,22,23,24)
InChIKeyKGJAFGRMOJXWAF-UHFFFAOYSA-N
MW432.28 g/mol
LogP2.66
Rot. Bonds7

About methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate

methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 68820359) has the molecular formula C17H18BrN7O2 and a molecular weight of 432.28 g/mol. Its IUPAC name is methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID68820359
Molecular FormulaC17H18BrN7O2
Molecular Weight432.28 g/mol
Exact Mass431.07
IUPAC Namemethyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Nc2ncc(Br)c(NCCn3ccnc3)n2)c1
InChIInChI=1S/C17H18BrN7O2/c1-27-16(26)11-6-12(19)8-13(7-11)23-17-22-9-14(18)15(24-17)21-3-5-25-4-2-20-10-25/h2,4,6-10H,3,5,19H2,1H3,(H2,21,22,23,24)
InChIKeyKGJAFGRMOJXWAF-UHFFFAOYSA-N
XLogP2.66
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine
CID 159276291
CID 89198417
CID 89198417
5-bromo-N-(2-imidazol-1-ylethyl)-4-methoxypyrimidin-2-amine
CID 113434060
4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 68820842
2-hydrazinyl-N-(2-imidazol-1-ylethyl)-5-methylpyrimidin-4-amine
CID 80896447
5-amino-2-(2-imidazol-1-ylethylamino)pyridine-3-carboxamide
CID 61358020
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
methyl 4-(2-imidazol-1-ylethylamino)-6-methylpyrimidine-2-carboxylate
CID 66286852
2-hydrazinyl-N-(4-imidazol-1-ylbutyl)-5-methylpyrimidin-4-amine
CID 80903292
2-N-(2-imidazol-1-ylethyl)-5-methylpyridine-2,3-diamine
CID 66280404
5-bromo-2-N-(4-imidazol-1-ylphenyl)-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 142898991
2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 107281777

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate (CID 68820359) is methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cc(N)cc(Nc2ncc(Br)c(NCCn3ccnc3)n2)c1.
What is the InChIKey of methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is KGJAFGRMOJXWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN7O2/c1-27-16(26)11-6-12(19)8-13(7-11)23-17-22-9-14(18)15(24-17)21-3-5-25-4-2-20-10-25/h2,4,6-10H,3,5,19H2,1H3,(H2,21,22,23,24).
What are the key properties of methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate?
methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 432.28 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 68820359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).