3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

C18H21FN4O3 — CID 72948942

IUPAC3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)c(C)n1
InChIInChI=1S/C18H21FN4O3/c1-12-9-17(25)23(13(2)20-12)14-3-4-16(15(19)10-14)21-5-7-22(8-6-21)18(26)11-24/h3-4,9-10,24H,5-8,11H2,1-2H3
InChIKeyRIYSKELDUDPUAF-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.63
Rot. Bonds3

About 3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 72948942) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID72948942
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)c(C)n1
InChIInChI=1S/C18H21FN4O3/c1-12-9-17(25)23(13(2)20-12)14-3-4-16(15(19)10-14)21-5-7-22(8-6-21)18(26)11-24/h3-4,9-10,24H,5-8,11H2,1-2H3
InChIKeyRIYSKELDUDPUAF-UHFFFAOYSA-N
XLogP0.63
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (CID 72948942) is 3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)c(C)n1.
What is the InChIKey of 3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is RIYSKELDUDPUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-12-9-17(25)23(13(2)20-12)14-3-4-16(15(19)10-14)21-5-7-22(8-6-21)18(26)11-24/h3-4,9-10,24H,5-8,11H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 360.39 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 72948942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).