3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea

C18H22BrF2N5O3 — CID 11662887

IUPAC3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea
SMILESCC(C)n1c(NCCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H22BrF2N5O3/c1-10(2)26-16(27)14(19)15(25-18(26)24-7-3-6-23-17(22)28)29-9-11-4-5-12(20)8-13(11)21/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,24,25)(H3,22,23,28)
InChIKeyUMBNETZTFSLMMR-UHFFFAOYSA-N
MW474.31 g/mol
LogP2.91
Rot. Bonds9

About 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea

3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea (PubChem CID 11662887) has the molecular formula C18H22BrF2N5O3 and a molecular weight of 474.31 g/mol. Its IUPAC name is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea.

Molecular Properties

Compound Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea
PubChem CID11662887
Molecular FormulaC18H22BrF2N5O3
Molecular Weight474.31 g/mol
Exact Mass473.09
IUPAC Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea
SMILESCC(C)n1c(NCCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H22BrF2N5O3/c1-10(2)26-16(27)14(19)15(25-18(26)24-7-3-6-23-17(22)28)29-9-11-4-5-12(20)8-13(11)21/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,24,25)(H3,22,23,28)
InChIKeyUMBNETZTFSLMMR-UHFFFAOYSA-N
XLogP2.91
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.91
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 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea?
The IUPAC name of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea (CID 11662887) is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea.
What is the SMILES notation for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea?
The canonical SMILES for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea is CC(C)n1c(NCCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea?
The InChIKey is UMBNETZTFSLMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF2N5O3/c1-10(2)26-16(27)14(19)15(25-18(26)24-7-3-6-23-17(22)28)29-9-11-4-5-12(20)8-13(11)21/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,24,25)(H3,22,23,28).
What are the key properties of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea?
3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea has a molecular weight of 474.31 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propylurea is sourced from PubChem (CID 11662887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).