3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one

C17H16FN3O2 — CID 135993376

IUPAC3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one
SMILESCN1CC(c2cc(CCc3ccc(F)cc3)ncn2)=C(O)C1=O
InChIInChI=1S/C17H16FN3O2/c1-21-9-14(16(22)17(21)23)15-8-13(19-10-20-15)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,8,10,22H,4,7,9H2,1H3
InChIKeyPIJIRULLHZLDCX-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.14
Rot. Bonds4

About 3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one

3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one (PubChem CID 135993376) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one
PubChem CID135993376
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one
SMILESCN1CC(c2cc(CCc3ccc(F)cc3)ncn2)=C(O)C1=O
InChIInChI=1S/C17H16FN3O2/c1-21-9-14(16(22)17(21)23)15-8-13(19-10-20-15)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,8,10,22H,4,7,9H2,1H3
InChIKeyPIJIRULLHZLDCX-UHFFFAOYSA-N
XLogP2.14
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one?
The IUPAC name of 3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one (CID 135993376) is 3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for 3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one is CN1CC(c2cc(CCc3ccc(F)cc3)ncn2)=C(O)C1=O.
What is the InChIKey of 3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one?
The InChIKey is PIJIRULLHZLDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-21-9-14(16(22)17(21)23)15-8-13(19-10-20-15)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,8,10,22H,4,7,9H2,1H3.
What are the key properties of 3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one?
3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one has a molecular weight of 313.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 135993376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).