2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate

C24H22BrN5O3 — CID 19149539

IUPAC2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2N)cc1
InChIInChI=1S/C24H22BrN5O3/c1-14(2)12-32-24(31)15-5-7-16(8-6-15)30-22-20(26)23(29-13-28-22)33-19-10-9-18(25)17-4-3-11-27-21(17)19/h3-11,13-14H,12,26H2,1-2H3,(H,28,29,30)
InChIKeyOHZDZNXUTUXKET-UHFFFAOYSA-N
MW508.38 g/mol
LogP5.72
Rot. Bonds7

About 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate

2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate (PubChem CID 19149539) has the molecular formula C24H22BrN5O3 and a molecular weight of 508.38 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
PubChem CID19149539
Molecular FormulaC24H22BrN5O3
Molecular Weight508.38 g/mol
Exact Mass507.09
IUPAC Name2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2N)cc1
InChIInChI=1S/C24H22BrN5O3/c1-14(2)12-32-24(31)15-5-7-16(8-6-15)30-22-20(26)23(29-13-28-22)33-19-10-9-18(25)17-4-3-11-27-21(17)19/h3-11,13-14H,12,26H2,1-2H3,(H,28,29,30)
InChIKeyOHZDZNXUTUXKET-UHFFFAOYSA-N
XLogP5.72
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.38
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine
CID 19148613
6-(5-bromoquinolin-8-yl)oxy-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22545032
2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19148993
6-(5-bromoquinolin-8-yl)oxy-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144661
6-(5-bromoquinolin-8-yl)oxy-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19148505
2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19149560
2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 19143174
2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22546040
N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22537597
2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 22545832
4-N-(4-propan-2-ylphenyl)-6-quinolin-8-yloxypyrimidine-4,5-diamine
CID 22547806
6-(5-bromoquinolin-8-yl)oxy-4-N-[(2-chlorophenyl)methyl]pyrimidine-4,5-diamine
CID 19152823

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate (CID 19149539) is 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate is CC(C)COC(=O)c1ccc(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2N)cc1.
What is the InChIKey of 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate?
The InChIKey is OHZDZNXUTUXKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O3/c1-14(2)12-32-24(31)15-5-7-16(8-6-15)30-22-20(26)23(29-13-28-22)33-19-10-9-18(25)17-4-3-11-27-21(17)19/h3-11,13-14H,12,26H2,1-2H3,(H,28,29,30).
What are the key properties of 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate has a molecular weight of 508.38 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19149539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).