(5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone

C21H20BrN5O2 — CID 122332518

IUPAC(5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(C(=O)c3cncc(Br)c3)CC2)n1
InChIInChI=1S/C21H20BrN5O2/c1-15-24-19(12-20(25-15)29-18-5-3-2-4-6-18)26-7-9-27(10-8-26)21(28)16-11-17(22)14-23-13-16/h2-6,11-14H,7-10H2,1H3
InChIKeyNJPXXIYJEYGZOA-UHFFFAOYSA-N
MW454.33 g/mol
LogP3.70
Rot. Bonds4

About (5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122332518) has the molecular formula C21H20BrN5O2 and a molecular weight of 454.33 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122332518
Molecular FormulaC21H20BrN5O2
Molecular Weight454.33 g/mol
Exact Mass453.08
IUPAC Name(5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(C(=O)c3cncc(Br)c3)CC2)n1
InChIInChI=1S/C21H20BrN5O2/c1-15-24-19(12-20(25-15)29-18-5-3-2-4-6-18)26-7-9-27(10-8-26)21(28)16-11-17(22)14-23-13-16/h2-6,11-14H,7-10H2,1H3
InChIKeyNJPXXIYJEYGZOA-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 122332488
(4-methoxyphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473413
(3,4-dimethylphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 121035067
(2,4-dimethylphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 121035088
(2,6-difluorophenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473437
(5-methyl-1,2-oxazol-3-yl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332554
[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122332504
3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122332633
4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
CID 121035218
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332546
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332622
(5-bromo-3-pyridinyl)-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 122333753

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone (CID 122332518) is (5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone is Cc1nc(Oc2ccccc2)cc(N2CCN(C(=O)c3cncc(Br)c3)CC2)n1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is NJPXXIYJEYGZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2/c1-15-24-19(12-20(25-15)29-18-5-3-2-4-6-18)26-7-9-27(10-8-26)21(28)16-11-17(22)14-23-13-16/h2-6,11-14H,7-10H2,1H3.
What are the key properties of (5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 454.33 g/mol, XLogP of 3.70, 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-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122332518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).