1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one

C21H19Br2N3O2 — CID 2854692

IUPAC1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(=O)n1
InChIInChI=1S/C21H19Br2N3O2/c1-12-7-13(2)25(21(28)24-12)10-16(27)11-26-19-5-3-14(22)8-17(19)18-9-15(23)4-6-20(18)26/h3-9,16,27H,10-11H2,1-2H3
InChIKeyFKILJXQZRAERKD-UHFFFAOYSA-N
MW505.21 g/mol
LogP4.55
Rot. Bonds4

About 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one

1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 2854692) has the molecular formula C21H19Br2N3O2 and a molecular weight of 505.21 g/mol. Its IUPAC name is 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one
PubChem CID2854692
Molecular FormulaC21H19Br2N3O2
Molecular Weight505.21 g/mol
Exact Mass502.98
IUPAC Name1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(=O)n1
InChIInChI=1S/C21H19Br2N3O2/c1-12-7-13(2)25(21(28)24-12)10-16(27)11-26-19-5-3-14(22)8-17(19)18-9-15(23)4-6-20(18)26/h3-9,16,27H,10-11H2,1-2H3
InChIKeyFKILJXQZRAERKD-UHFFFAOYSA-N
XLogP4.55
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.21
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one (CID 2854692) is 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(=O)n1.
What is the InChIKey of 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is FKILJXQZRAERKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2N3O2/c1-12-7-13(2)25(21(28)24-12)10-16(27)11-26-19-5-3-14(22)8-17(19)18-9-15(23)4-6-20(18)26/h3-9,16,27H,10-11H2,1-2H3.
What are the key properties of 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one?
1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 505.21 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 2854692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).