3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea

C19H15BrF4N4O4 — CID 10369371

IUPAC3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea
SMILESCN(Cc1ccco1)C(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C19H15BrF4N4O4/c1-26(9-10-4-3-5-32-10)17(30)25-13-7-14(12(21)6-11(13)20)28-16(29)8-15(19(22,23)24)27(2)18(28)31/h3-8H,9H2,1-2H3,(H,25,30)
InChIKeyBDWZWPRILMBYRV-UHFFFAOYSA-N
MW519.25 g/mol
LogP3.71
Rot. Bonds4

About 3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea

3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea (PubChem CID 10369371) has the molecular formula C19H15BrF4N4O4 and a molecular weight of 519.25 g/mol. Its IUPAC name is 3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea
PubChem CID10369371
Molecular FormulaC19H15BrF4N4O4
Molecular Weight519.25 g/mol
Exact Mass518.02
IUPAC Name3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea
SMILESCN(Cc1ccco1)C(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C19H15BrF4N4O4/c1-26(9-10-4-3-5-32-10)17(30)25-13-7-14(12(21)6-11(13)20)28-16(29)8-15(19(22,23)24)27(2)18(28)31/h3-8H,9H2,1-2H3,(H,25,30)
InChIKeyBDWZWPRILMBYRV-UHFFFAOYSA-N
XLogP3.71
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.25
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea?
The IUPAC name of 3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea (CID 10369371) is 3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea?
The canonical SMILES for 3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea is CN(Cc1ccco1)C(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of 3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea?
The InChIKey is BDWZWPRILMBYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF4N4O4/c1-26(9-10-4-3-5-32-10)17(30)25-13-7-14(12(21)6-11(13)20)28-16(29)8-15(19(22,23)24)27(2)18(28)31/h3-8H,9H2,1-2H3,(H,25,30).
What are the key properties of 3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea?
3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea has a molecular weight of 519.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea is sourced from PubChem (CID 10369371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).