N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide

C23H23BrN4O5 — CID 118905473

IUPACN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(=O)C3CC3)n2)cc(OC)c1OC
InChIInChI=1S/C23H23BrN4O5/c1-30-18-10-14(11-19(31-2)20(18)32-3)26-23-25-12-15(24)22(28-23)33-17-7-5-4-6-16(17)27-21(29)13-8-9-13/h4-7,10-13H,8-9H2,1-3H3,(H,27,29)(H,25,26,28)
InChIKeyZUSVTZNKCOVMQO-UHFFFAOYSA-N
MW515.36 g/mol
LogP5.15
Rot. Bonds9

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

N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide (PubChem CID 118905473) has the molecular formula C23H23BrN4O5 and a molecular weight of 515.36 g/mol. Its IUPAC name is N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide
PubChem CID118905473
Molecular FormulaC23H23BrN4O5
Molecular Weight515.36 g/mol
Exact Mass514.09
IUPAC NameN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(=O)C3CC3)n2)cc(OC)c1OC
InChIInChI=1S/C23H23BrN4O5/c1-30-18-10-14(11-19(31-2)20(18)32-3)26-23-25-12-15(24)22(28-23)33-17-7-5-4-6-16(17)27-21(29)13-8-9-13/h4-7,10-13H,8-9H2,1-3H3,(H,27,29)(H,25,26,28)
InChIKeyZUSVTZNKCOVMQO-UHFFFAOYSA-N
XLogP5.15
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.36
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide (CID 118905473) is N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide is COc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(=O)C3CC3)n2)cc(OC)c1OC.
What is the InChIKey of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide?
The InChIKey is ZUSVTZNKCOVMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O5/c1-30-18-10-14(11-19(31-2)20(18)32-3)26-23-25-12-15(24)22(28-23)33-17-7-5-4-6-16(17)27-21(29)13-8-9-13/h4-7,10-13H,8-9H2,1-3H3,(H,27,29)(H,25,26,28).
What are the key properties of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide?
N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide has a molecular weight of 515.36 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 118905473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).