[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C24H25BrN4O5 — CID 118905834

IUPAC[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3C(=O)N3CCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C24H25BrN4O5/c1-31-19-12-15(13-20(32-2)21(19)33-3)27-24-26-14-17(25)22(28-24)34-18-9-5-4-8-16(18)23(30)29-10-6-7-11-29/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,26,27,28)
InChIKeyPBQKDWHBKYRMKM-UHFFFAOYSA-N
MW529.39 g/mol
LogP5.04
Rot. Bonds8

About [2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 118905834) has the molecular formula C24H25BrN4O5 and a molecular weight of 529.39 g/mol. Its IUPAC name is [2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID118905834
Molecular FormulaC24H25BrN4O5
Molecular Weight529.39 g/mol
Exact Mass528.10
IUPAC Name[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3C(=O)N3CCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C24H25BrN4O5/c1-31-19-12-15(13-20(32-2)21(19)33-3)27-24-26-14-17(25)22(28-24)34-18-9-5-4-8-16(18)23(30)29-10-6-7-11-29/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,26,27,28)
InChIKeyPBQKDWHBKYRMKM-UHFFFAOYSA-N
XLogP5.04
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.39
LogP ≤ 55.04
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]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 118905834) is [2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is COc1cc(Nc2ncc(Br)c(Oc3ccccc3C(=O)N3CCCC3)n2)cc(OC)c1OC.
What is the InChIKey of [2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is PBQKDWHBKYRMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O5/c1-31-19-12-15(13-20(32-2)21(19)33-3)27-24-26-14-17(25)22(28-24)34-18-9-5-4-8-16(18)23(30)29-10-6-7-11-29/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,26,27,28).
What are the key properties of [2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 529.39 g/mol, XLogP of 5.04, 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]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 118905834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).