3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one

C18H14F2N2O2 — CID 167943855

IUPAC3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)ncn1C[C@@H](O)c1ccc(F)cc1F
InChIInChI=1S/C18H14F2N2O2/c19-13-6-7-14(15(20)8-13)17(23)10-22-11-21-16(9-18(22)24)12-4-2-1-3-5-12/h1-9,11,17,23H,10H2/t17-/m1/s1
InChIKeyMCSKDXGPPHXQTH-QGZVFWFLSA-N
MW328.32 g/mol
LogP2.92
Rot. Bonds4

About 3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one

3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one (PubChem CID 167943855) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one
PubChem CID167943855
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Name3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)ncn1C[C@@H](O)c1ccc(F)cc1F
InChIInChI=1S/C18H14F2N2O2/c19-13-6-7-14(15(20)8-13)17(23)10-22-11-21-16(9-18(22)24)12-4-2-1-3-5-12/h1-9,11,17,23H,10H2/t17-/m1/s1
InChIKeyMCSKDXGPPHXQTH-QGZVFWFLSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(2,4-difluorophenyl)-2-[2-[(R)-hydroxy(phenyl)methyl]imidazol-1-yl]ethanol
CID 99822149
3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]pyrido[3,4-d]pyrimidin-4-one
CID 110026772
2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 110885169
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-6-phenylpyridazin-3-one
CID 110905256
2,5-difluoro-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
CID 56724555
1-(2,4-difluorophenyl)-2-(1,2,4-triazol-4-yl)ethanol
CID 109400824
3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 94385950
3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
CID 47053259
2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione
CID 111751775
4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]imidazo[1,5-a]quinazolin-5-one
CID 145361724
N-[(2,6-difluorophenyl)methyl]-2-(6-oxo-4-phenylpyrimidin-1-yl)acetamide
CID 121063662
6-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 111469783

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one (CID 167943855) is 3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one is O=c1cc(-c2ccccc2)ncn1C[C@@H](O)c1ccc(F)cc1F.
What is the InChIKey of 3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one?
The InChIKey is MCSKDXGPPHXQTH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c19-13-6-7-14(15(20)8-13)17(23)10-22-11-21-16(9-18(22)24)12-4-2-1-3-5-12/h1-9,11,17,23H,10H2/t17-/m1/s1.
What are the key properties of 3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one?
3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one has a molecular weight of 328.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 167943855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).