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

C21H19BrN4O — CID 90516750

IUPAC(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H19BrN4O/c22-18-8-4-7-17(13-18)21(27)26-11-9-25(10-12-26)20-14-19(23-15-24-20)16-5-2-1-3-6-16/h1-8,13-15H,9-12H2
InChIKeyBJGKBZBCGRDSHK-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.87
Rot. Bonds3

About (3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 90516750) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID90516750
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC Name(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H19BrN4O/c22-18-8-4-7-17(13-18)21(27)26-11-9-25(10-12-26)20-14-19(23-15-24-20)16-5-2-1-3-6-16/h1-8,13-15H,9-12H2
InChIKeyBJGKBZBCGRDSHK-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-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107310
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
(3-bromophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91914523
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 121107167
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108759639
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108736692
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(3-chlorophenyl)-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840767

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 90516750) is (3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of (3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is BJGKBZBCGRDSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c22-18-8-4-7-17(13-18)21(27)26-11-9-25(10-12-26)20-14-19(23-15-24-20)16-5-2-1-3-6-16/h1-8,13-15H,9-12H2.
What are the key properties of (3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(3-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 (3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 90516750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).