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

C18H20ClF2N3O3 — CID 69352942

IUPAC4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide
SMILESCC(C)n1c(CCCC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C18H20ClF2N3O3/c1-10(2)24-15(5-3-4-14(22)25)23-17(16(19)18(24)26)27-9-11-6-7-12(20)8-13(11)21/h6-8,10H,3-5,9H2,1-2H3,(H2,22,25)
InChIKeyJVBBZACCZJMKCK-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.14
Rot. Bonds8

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

4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide (PubChem CID 69352942) has the molecular formula C18H20ClF2N3O3 and a molecular weight of 399.83 g/mol. Its IUPAC name is 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide.

Molecular Properties

Compound Name4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide
PubChem CID69352942
Molecular FormulaC18H20ClF2N3O3
Molecular Weight399.83 g/mol
Exact Mass399.12
IUPAC Name4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide
SMILESCC(C)n1c(CCCC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C18H20ClF2N3O3/c1-10(2)24-15(5-3-4-14(22)25)23-17(16(19)18(24)26)27-9-11-6-7-12(20)8-13(11)21/h6-8,10H,3-5,9H2,1-2H3,(H2,22,25)
InChIKeyJVBBZACCZJMKCK-UHFFFAOYSA-N
XLogP3.14
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]butanamide?
The IUPAC name of 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide (CID 69352942) is 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide.
What is the SMILES notation for 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide?
The canonical SMILES for 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide is CC(C)n1c(CCCC(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]butanamide?
The InChIKey is JVBBZACCZJMKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O3/c1-10(2)24-15(5-3-4-14(22)25)23-17(16(19)18(24)26)27-9-11-6-7-12(20)8-13(11)21/h6-8,10H,3-5,9H2,1-2H3,(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]butanamide?
4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide has a molecular weight of 399.83 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]butanamide is sourced from PubChem (CID 69352942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).