1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea

C19H24BrFN4O3 — CID 11612212

IUPAC1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1cc(F)ccc1COc1nc(C)n(C(C)C)c(=O)c1Br
InChIInChI=1S/C19H24BrFN4O3/c1-5-22-19(27)23-9-14-8-15(21)7-6-13(14)10-28-17-16(20)18(26)25(11(2)3)12(4)24-17/h6-8,11H,5,9-10H2,1-4H3,(H2,22,23,27)
InChIKeyCPJJIKBDEHMSIC-UHFFFAOYSA-N
MW455.33 g/mol
LogP3.43
Rot. Bonds7

About 1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea

1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea (PubChem CID 11612212) has the molecular formula C19H24BrFN4O3 and a molecular weight of 455.33 g/mol. Its IUPAC name is 1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea
PubChem CID11612212
Molecular FormulaC19H24BrFN4O3
Molecular Weight455.33 g/mol
Exact Mass454.10
IUPAC Name1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1cc(F)ccc1COc1nc(C)n(C(C)C)c(=O)c1Br
InChIInChI=1S/C19H24BrFN4O3/c1-5-22-19(27)23-9-14-8-15(21)7-6-13(14)10-28-17-16(20)18(26)25(11(2)3)12(4)24-17/h6-8,11H,5,9-10H2,1-4H3,(H2,22,23,27)
InChIKeyCPJJIKBDEHMSIC-UHFFFAOYSA-N
XLogP3.43
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea?
The IUPAC name of 1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea (CID 11612212) is 1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea is CCNC(=O)NCc1cc(F)ccc1COc1nc(C)n(C(C)C)c(=O)c1Br.
What is the InChIKey of 1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea?
The InChIKey is CPJJIKBDEHMSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN4O3/c1-5-22-19(27)23-9-14-8-15(21)7-6-13(14)10-28-17-16(20)18(26)25(11(2)3)12(4)24-17/h6-8,11H,5,9-10H2,1-4H3,(H2,22,23,27).
What are the key properties of 1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea?
1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea has a molecular weight of 455.33 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(5-bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea is sourced from PubChem (CID 11612212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).