2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide

C42H42Br2N8O12 — CID 145025549

IUPAC2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(O)cc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br.CNC(=O)c1ccc(OC)cc1Oc1ncc(Br)c(Nc2cc(O)c(OC)c(OC)c2)n1
InChIInChI=1S/2C21H21BrN4O6/c1-23-19(28)13-6-5-12(27)9-15(13)32-20-14(22)10-24-21(26-20)25-11-7-16(29-2)18(31-4)17(8-11)30-3;1-23-20(28)13-6-5-12(29-2)9-16(13)32-21-24-10-14(22)19(26-21)25-11-7-15(27)18(31-4)17(8-11)30-3/h2*5-10,27H,1-4H3,(H,23,28)(H,24,25,26)
InChIKeyHZIIUJSSBTYJII-UHFFFAOYSA-N
MW1010.65 g/mol
LogP7.73
Rot. Bonds16

About 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide

2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide (PubChem CID 145025549) has the molecular formula C42H42Br2N8O12 and a molecular weight of 1010.65 g/mol. Its IUPAC name is 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide
PubChem CID145025549
Molecular FormulaC42H42Br2N8O12
Molecular Weight1010.65 g/mol
Exact Mass1008.13
IUPAC Name2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(O)cc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br.CNC(=O)c1ccc(OC)cc1Oc1ncc(Br)c(Nc2cc(O)c(OC)c(OC)c2)n1
InChIInChI=1S/2C21H21BrN4O6/c1-23-19(28)13-6-5-12(27)9-15(13)32-20-14(22)10-24-21(26-20)25-11-7-16(29-2)18(31-4)17(8-11)30-3;1-23-20(28)13-6-5-12(29-2)9-16(13)32-21-24-10-14(22)19(26-21)25-11-7-15(27)18(31-4)17(8-11)30-3/h2*5-10,27H,1-4H3,(H,23,28)(H,24,25,26)
InChIKeyHZIIUJSSBTYJII-UHFFFAOYSA-N
XLogP7.73
TPSA248.12 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001010.65
LogP ≤ 57.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide with MolForge

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Related Compounds

Sbi-0206965
CID 92044402
N-(4-phenoxy-phenyl)-3-{3-[4-(3,4,5-trimethoxy-phenylamino)-[1,3,5]triazin-2-yl]-pyridin-2-ylamino}benzamide
CID 10233129
US10266549, Example 92
CID 118908037
US10266549, Example 257
CID 118905493
US10266549, Example 171b
CID 118905533
US10266549, Example 249
CID 118905621
US10266549, Example 260
CID 118905682
US10266549, Example 277
CID 118905834
US10266549, Example 252
CID 118906005
US10266549, Example 245
CID 118908057
US10266549, Example 242
CID 118905514
US10266549, Example 234b
CID 118905531

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide?
The IUPAC name of 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide (CID 145025549) is 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide.
What is the SMILES notation for 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide?
The canonical SMILES for 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide is CNC(=O)c1ccc(O)cc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br.CNC(=O)c1ccc(OC)cc1Oc1ncc(Br)c(Nc2cc(O)c(OC)c(OC)c2)n1.
What is the InChIKey of 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide?
The InChIKey is HZIIUJSSBTYJII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21BrN4O6/c1-23-19(28)13-6-5-12(27)9-15(13)32-20-14(22)10-24-21(26-20)25-11-7-16(29-2)18(31-4)17(8-11)30-3;1-23-20(28)13-6-5-12(29-2)9-16(13)32-21-24-10-14(22)19(26-21)25-11-7-15(27)18(31-4)17(8-11)30-3/h2*5-10,27H,1-4H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide?
2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide has a molecular weight of 1010.65 g/mol, XLogP of 7.73, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-2-yl]oxy-4-methoxy-N-methylbenzamide;2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-4-hydroxy-N-methylbenzamide is sourced from PubChem (CID 145025549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).