2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea

C17H20BrF2N5O3 — CID 11712297

IUPAC2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea
SMILESCC(C)n1c(NCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C17H20BrF2N5O3/c1-9(2)25-15(26)13(18)14(24-17(25)23-6-5-22-16(21)27)28-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,24)(H3,21,22,27)
InChIKeyWAONXWIUTLWDCQ-UHFFFAOYSA-N
MW460.28 g/mol
LogP2.52
Rot. Bonds8

About 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea

2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea (PubChem CID 11712297) has the molecular formula C17H20BrF2N5O3 and a molecular weight of 460.28 g/mol. Its IUPAC name is 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea.

Molecular Properties

Compound Name2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea
PubChem CID11712297
Molecular FormulaC17H20BrF2N5O3
Molecular Weight460.28 g/mol
Exact Mass459.07
IUPAC Name2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea
SMILESCC(C)n1c(NCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C17H20BrF2N5O3/c1-9(2)25-15(26)13(18)14(24-17(25)23-6-5-22-16(21)27)28-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,24)(H3,21,22,27)
InChIKeyWAONXWIUTLWDCQ-UHFFFAOYSA-N
XLogP2.52
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 52.52
H-Bond Donors ≤ 53
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-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea?
The IUPAC name of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea (CID 11712297) is 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea.
What is the SMILES notation for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea?
The canonical SMILES for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea is CC(C)n1c(NCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea?
The InChIKey is WAONXWIUTLWDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF2N5O3/c1-9(2)25-15(26)13(18)14(24-17(25)23-6-5-22-16(21)27)28-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,24)(H3,21,22,27).
What are the key properties of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea?
2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea has a molecular weight of 460.28 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea is sourced from PubChem (CID 11712297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).