5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one

C18H21ClF2N2O3 — CID 69352504

IUPAC5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(CCCCO)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C18H21ClF2N2O3/c1-11(2)23-15(5-3-4-8-24)22-17(16(19)18(23)25)26-10-12-6-7-13(20)9-14(12)21/h6-7,9,11,24H,3-5,8,10H2,1-2H3
InChIKeyNCPUOQWYNNMVMD-UHFFFAOYSA-N
MW386.83 g/mol
LogP3.65
Rot. Bonds8

About 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one

5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one (PubChem CID 69352504) has the molecular formula C18H21ClF2N2O3 and a molecular weight of 386.83 g/mol. Its IUPAC name is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one
PubChem CID69352504
Molecular FormulaC18H21ClF2N2O3
Molecular Weight386.83 g/mol
Exact Mass386.12
IUPAC Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(CCCCO)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C18H21ClF2N2O3/c1-11(2)23-15(5-3-4-8-24)22-17(16(19)18(23)25)26-10-12-6-7-13(20)9-14(12)21/h6-7,9,11,24H,3-5,8,10H2,1-2H3
InChIKeyNCPUOQWYNNMVMD-UHFFFAOYSA-N
XLogP3.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one (CID 69352504) is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(CCCCO)nc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one?
The InChIKey is NCPUOQWYNNMVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N2O3/c1-11(2)23-15(5-3-4-8-24)22-17(16(19)18(23)25)26-10-12-6-7-13(20)9-14(12)21/h6-7,9,11,24H,3-5,8,10H2,1-2H3.
What are the key properties of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one?
5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one has a molecular weight of 386.83 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 69352504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).