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

C19H22ClF2N3O3 — CID 90745625

IUPAC4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide
SMILESCC(CCC(N)=O)c1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1C(C)C
InChIInChI=1S/C19H22ClF2N3O3/c1-10(2)25-17(11(3)4-7-15(23)26)24-18(16(20)19(25)27)28-9-12-5-6-13(21)8-14(12)22/h5-6,8,10-11H,4,7,9H2,1-3H3,(H2,23,26)
InChIKeyJTUXXSTXDSWIDN-UHFFFAOYSA-N
MW413.85 g/mol
LogP3.70
Rot. Bonds8

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

4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide (PubChem CID 90745625) has the molecular formula C19H22ClF2N3O3 and a molecular weight of 413.85 g/mol. Its IUPAC name is 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide.

Molecular Properties

Compound Name4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide
PubChem CID90745625
Molecular FormulaC19H22ClF2N3O3
Molecular Weight413.85 g/mol
Exact Mass413.13
IUPAC Name4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide
SMILESCC(CCC(N)=O)c1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1C(C)C
InChIInChI=1S/C19H22ClF2N3O3/c1-10(2)25-17(11(3)4-7-15(23)26)24-18(16(20)19(25)27)28-9-12-5-6-13(21)8-14(12)22/h5-6,8,10-11H,4,7,9H2,1-3H3,(H2,23,26)
InChIKeyJTUXXSTXDSWIDN-UHFFFAOYSA-N
XLogP3.70
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.70
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]pentanamide?
The IUPAC name of 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide (CID 90745625) is 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide.
What is the SMILES notation for 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide?
The canonical SMILES for 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide is CC(CCC(N)=O)c1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1C(C)C.
What is the InChIKey of 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide?
The InChIKey is JTUXXSTXDSWIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N3O3/c1-10(2)25-17(11(3)4-7-15(23)26)24-18(16(20)19(25)27)28-9-12-5-6-13(21)8-14(12)22/h5-6,8,10-11H,4,7,9H2,1-3H3,(H2,23,26).
What are the key properties of 4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide?
4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pentanamide has a molecular weight of 413.85 g/mol, XLogP of 3.70, 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]pentanamide is sourced from PubChem (CID 90745625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).