(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C21H19BrN4O — CID 90516583

IUPAC(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H19BrN4O/c22-18-8-6-17(7-9-18)21(27)26-12-10-25(11-13-26)20-14-19(23-15-24-20)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2
InChIKeyQYWBQMKADTVKQP-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.87
Rot. Bonds3

About (4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 90516583) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID90516583
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC Name(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H19BrN4O/c22-18-8-6-17(7-9-18)21(27)26-12-10-25(11-13-26)20-14-19(23-15-24-20)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2
InChIKeyQYWBQMKADTVKQP-UHFFFAOYSA-N
XLogP3.87
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108736692
2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108759639
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(4-bromophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342182
(3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107310
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 121107340
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
5-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1,3-dihydroindol-2-one
CID 108809049
(4-bromophenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699707

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 90516583) is (4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of (4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is QYWBQMKADTVKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c22-18-8-6-17(7-9-18)21(27)26-12-10-25(11-13-26)20-14-19(23-15-24-20)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2.
What are the key properties of (4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 423.31 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 90516583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).