(5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H20BrN5O2 — CID 56764819

IUPAC(5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)c4cncc(Br)c4)CC3)ncn2)cc1
InChIInChI=1S/C21H20BrN5O2/c1-29-18-4-2-15(3-5-18)19-11-20(25-14-24-19)26-6-8-27(9-7-26)21(28)16-10-17(22)13-23-12-16/h2-5,10-14H,6-9H2,1H3
InChIKeyFFERKAJPKJQGBX-UHFFFAOYSA-N
MW454.33 g/mol
LogP3.27
Rot. Bonds4

About (5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 56764819) has the molecular formula C21H20BrN5O2 and a molecular weight of 454.33 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID56764819
Molecular FormulaC21H20BrN5O2
Molecular Weight454.33 g/mol
Exact Mass453.08
IUPAC Name(5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)c4cncc(Br)c4)CC3)ncn2)cc1
InChIInChI=1S/C21H20BrN5O2/c1-29-18-4-2-15(3-5-18)19-11-20(25-14-24-19)26-6-8-27(9-7-26)21(28)16-10-17(22)13-23-12-16/h2-5,10-14H,6-9H2,1H3
InChIKeyFFERKAJPKJQGBX-UHFFFAOYSA-N
XLogP3.27
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 56764819) is (5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(-c2cc(N3CCN(C(=O)c4cncc(Br)c4)CC3)ncn2)cc1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is FFERKAJPKJQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2/c1-29-18-4-2-15(3-5-18)19-11-20(25-14-24-19)26-6-8-27(9-7-26)21(28)16-10-17(22)13-23-12-16/h2-5,10-14H,6-9H2,1H3.
What are the key properties of (5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 454.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 56764819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).