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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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).