6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one

C24H18Br2N4O3 — CID 90516779

IUPAC6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C24H18Br2N4O3/c25-17-10-16-11-18(24(32)33-22(16)19(26)12-17)23(31)30-8-6-29(7-9-30)21-13-20(27-14-28-21)15-4-2-1-3-5-15/h1-5,10-14H,6-9H2
InChIKeyXORAAPSGGQYIRV-UHFFFAOYSA-N
MW570.24 g/mol
LogP4.74
Rot. Bonds3

About 6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one

6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 90516779) has the molecular formula C24H18Br2N4O3 and a molecular weight of 570.24 g/mol. Its IUPAC name is 6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one
PubChem CID90516779
Molecular FormulaC24H18Br2N4O3
Molecular Weight570.24 g/mol
Exact Mass567.97
IUPAC Name6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C24H18Br2N4O3/c25-17-10-16-11-18(24(32)33-22(16)19(26)12-17)23(31)30-8-6-29(7-9-30)21-13-20(27-14-28-21)15-4-2-1-3-5-15/h1-5,10-14H,6-9H2
InChIKeyXORAAPSGGQYIRV-UHFFFAOYSA-N
XLogP4.74
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.24
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
CID 90539577
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108736723
6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one
CID 19132776
(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56724560
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108759639
(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516601
6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
CID 2223488

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one (CID 90516779) is 6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of 6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is XORAAPSGGQYIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2N4O3/c25-17-10-16-11-18(24(32)33-22(16)19(26)12-17)23(31)30-8-6-29(7-9-30)21-13-20(27-14-28-21)15-4-2-1-3-5-15/h1-5,10-14H,6-9H2.
What are the key properties of 6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one?
6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 570.24 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 90516779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).