4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide

C18H20ClF2N3O4 — CID 11531760

IUPAC4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide
SMILESCC(C)n1c(OCCCC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C18H20ClF2N3O4/c1-10(2)24-17(26)15(19)16(23-18(24)27-7-3-4-14(22)25)28-9-11-5-6-12(20)8-13(11)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,22,25)
InChIKeyNOHMREPTHCGWPY-UHFFFAOYSA-N
MW415.82 g/mol
LogP2.98
Rot. Bonds9

About 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide

4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide (PubChem CID 11531760) has the molecular formula C18H20ClF2N3O4 and a molecular weight of 415.82 g/mol. Its IUPAC name is 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide.

Molecular Properties

Compound Name4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide
PubChem CID11531760
Molecular FormulaC18H20ClF2N3O4
Molecular Weight415.82 g/mol
Exact Mass415.11
IUPAC Name4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide
SMILESCC(C)n1c(OCCCC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C18H20ClF2N3O4/c1-10(2)24-17(26)15(19)16(23-18(24)27-7-3-4-14(22)25)28-9-11-5-6-12(20)8-13(11)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,22,25)
InChIKeyNOHMREPTHCGWPY-UHFFFAOYSA-N
XLogP2.98
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide?
The IUPAC name of 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide (CID 11531760) is 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide.
What is the SMILES notation for 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide?
The canonical SMILES for 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide is CC(C)n1c(OCCCC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide?
The InChIKey is NOHMREPTHCGWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O4/c1-10(2)24-17(26)15(19)16(23-18(24)27-7-3-4-14(22)25)28-9-11-5-6-12(20)8-13(11)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,22,25).
What are the key properties of 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide?
4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide has a molecular weight of 415.82 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide is sourced from PubChem (CID 11531760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).