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

C17H19ClF2N4O4 — CID 11596857

IUPAC2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea
SMILESCC(C)n1c(OCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C17H19ClF2N4O4/c1-9(2)24-15(25)13(18)14(23-17(24)27-6-5-22-16(21)26)28-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H3,21,22,26)
InChIKeyDISCBTTXKOZWIO-UHFFFAOYSA-N
MW416.81 g/mol
LogP2.38
Rot. Bonds8

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

2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea (PubChem CID 11596857) has the molecular formula C17H19ClF2N4O4 and a molecular weight of 416.81 g/mol. Its IUPAC name is 2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea.

Molecular Properties

Compound Name2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea
PubChem CID11596857
Molecular FormulaC17H19ClF2N4O4
Molecular Weight416.81 g/mol
Exact Mass416.11
IUPAC Name2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea
SMILESCC(C)n1c(OCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C17H19ClF2N4O4/c1-9(2)24-15(25)13(18)14(23-17(24)27-6-5-22-16(21)26)28-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H3,21,22,26)
InChIKeyDISCBTTXKOZWIO-UHFFFAOYSA-N
XLogP2.38
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 52.38
H-Bond Donors ≤ 52
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 2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea?
The IUPAC name of 2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea (CID 11596857) is 2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea.
What is the SMILES notation for 2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea?
The canonical SMILES for 2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea is CC(C)n1c(OCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea?
The InChIKey is DISCBTTXKOZWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O4/c1-9(2)24-15(25)13(18)14(23-17(24)27-6-5-22-16(21)26)28-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H3,21,22,26).
What are the key properties of 2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea?
2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea has a molecular weight of 416.81 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea is sourced from PubChem (CID 11596857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).