2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide

C22H23BrN4O5 — CID 118908057

IUPAC2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3C(=O)N(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C22H23BrN4O5/c1-27(2)21(28)14-8-6-7-9-16(14)32-20-15(23)12-24-22(26-20)25-13-10-17(29-3)19(31-5)18(11-13)30-4/h6-12H,1-5H3,(H,24,25,26)
InChIKeyOBHLHMRQOULBAS-UHFFFAOYSA-N
MW503.35 g/mol
LogP4.50
Rot. Bonds8

About 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide

2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide (PubChem CID 118908057) has the molecular formula C22H23BrN4O5 and a molecular weight of 503.35 g/mol. Its IUPAC name is 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide
PubChem CID118908057
Molecular FormulaC22H23BrN4O5
Molecular Weight503.35 g/mol
Exact Mass502.09
IUPAC Name2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3C(=O)N(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C22H23BrN4O5/c1-27(2)21(28)14-8-6-7-9-16(14)32-20-15(23)12-24-22(26-20)25-13-10-17(29-3)19(31-5)18(11-13)30-4/h6-12H,1-5H3,(H,24,25,26)
InChIKeyOBHLHMRQOULBAS-UHFFFAOYSA-N
XLogP4.50
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide?
The IUPAC name of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide (CID 118908057) is 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide?
The canonical SMILES for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide is COc1cc(Nc2ncc(Br)c(Oc3ccccc3C(=O)N(C)C)n2)cc(OC)c1OC.
What is the InChIKey of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide?
The InChIKey is OBHLHMRQOULBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O5/c1-27(2)21(28)14-8-6-7-9-16(14)32-20-15(23)12-24-22(26-20)25-13-10-17(29-3)19(31-5)18(11-13)30-4/h6-12H,1-5H3,(H,24,25,26).
What are the key properties of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide?
2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide has a molecular weight of 503.35 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 118908057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).