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

C23H23BrN4O5 — CID 118905543

IUPAC2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3C(=O)NC3CC3)n2)cc(OC)c1OC
InChIInChI=1S/C23H23BrN4O5/c1-30-18-10-14(11-19(31-2)20(18)32-3)27-23-25-12-16(24)22(28-23)33-17-7-5-4-6-15(17)21(29)26-13-8-9-13/h4-7,10-13H,8-9H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyPHQWAOVXQDQWIR-UHFFFAOYSA-N
MW515.36 g/mol
LogP4.69
Rot. Bonds9

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

2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide (PubChem CID 118905543) has the molecular formula C23H23BrN4O5 and a molecular weight of 515.36 g/mol. Its IUPAC name is 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide.

Molecular Properties

Compound Name2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide
PubChem CID118905543
Molecular FormulaC23H23BrN4O5
Molecular Weight515.36 g/mol
Exact Mass514.09
IUPAC Name2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3C(=O)NC3CC3)n2)cc(OC)c1OC
InChIInChI=1S/C23H23BrN4O5/c1-30-18-10-14(11-19(31-2)20(18)32-3)27-23-25-12-16(24)22(28-23)33-17-7-5-4-6-15(17)21(29)26-13-8-9-13/h4-7,10-13H,8-9H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyPHQWAOVXQDQWIR-UHFFFAOYSA-N
XLogP4.69
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 54.69
H-Bond Donors ≤ 52
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-cyclopropylbenzamide?
The IUPAC name of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide (CID 118905543) is 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide.
What is the SMILES notation for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide?
The canonical SMILES for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide is COc1cc(Nc2ncc(Br)c(Oc3ccccc3C(=O)NC3CC3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide?
The InChIKey is PHQWAOVXQDQWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O5/c1-30-18-10-14(11-19(31-2)20(18)32-3)27-23-25-12-16(24)22(28-23)33-17-7-5-4-6-15(17)21(29)26-13-8-9-13/h4-7,10-13H,8-9H2,1-3H3,(H,26,29)(H,25,27,28).
What are the key properties of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide?
2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-cyclopropylbenzamide has a molecular weight of 515.36 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 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-cyclopropylbenzamide is sourced from PubChem (CID 118905543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).