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

C21H19Cl2N3O2 — CID 1351145

IUPAC1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(=O)n1
InChIInChI=1S/C21H19Cl2N3O2/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/t16-/m1/s1
InChIKeyZFYFPUBUMMCUNH-MRXNPFEDSA-N
MW416.31 g/mol
LogP4.34
Rot. Bonds4

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

1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 1351145) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one
PubChem CID1351145
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(=O)n1
InChIInChI=1S/C21H19Cl2N3O2/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/t16-/m1/s1
InChIKeyZFYFPUBUMMCUNH-MRXNPFEDSA-N
XLogP4.34
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,6-dichlorocarbazol-9-yl)-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 3101122
1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
CID 112560032
1-[2-hydroxy-3-(5-methyl-2,3-diphenylindol-1-yl)propyl]-4,6-dimethylpyrimidin-2-one
CID 4046155
1-bromo-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 4643646
1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 51861101
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7371788
1-(tert-butylamino)-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 2802133
[(2S)-butan-2-yl]-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]azanium
CID 7478117
(2S)-1-[4-[(2S)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 99707925
(2S)-1-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 99707929
1-(3,6-dichlorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride
CID 2729028
(2R)-1-(benzimidazol-1-yl)-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one (CID 1351145) is 1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(=O)n1.
What is the InChIKey of 1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is ZFYFPUBUMMCUNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/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/t16-/m1/s1.
What are the key properties of 1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one?
1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 416.31 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 1351145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).