N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide

C16H18BrF2N3O4S — CID 11648402

IUPACN-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide
SMILESCC(C)n1c(CNS(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H18BrF2N3O4S/c1-9(2)22-13(7-20-27(3,24)25)21-15(14(17)16(22)23)26-8-10-4-5-11(18)6-12(10)19/h4-6,9,20H,7-8H2,1-3H3
InChIKeyIFUUCNSKRFPCLN-UHFFFAOYSA-N
MW466.30 g/mol
LogP2.49
Rot. Bonds7

About N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide

N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide (PubChem CID 11648402) has the molecular formula C16H18BrF2N3O4S and a molecular weight of 466.30 g/mol. Its IUPAC name is N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide
PubChem CID11648402
Molecular FormulaC16H18BrF2N3O4S
Molecular Weight466.30 g/mol
Exact Mass465.02
IUPAC NameN-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide
SMILESCC(C)n1c(CNS(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H18BrF2N3O4S/c1-9(2)22-13(7-20-27(3,24)25)21-15(14(17)16(22)23)26-8-10-4-5-11(18)6-12(10)19/h4-6,9,20H,7-8H2,1-3H3
InChIKeyIFUUCNSKRFPCLN-UHFFFAOYSA-N
XLogP2.49
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide (CID 11648402) is N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide is CC(C)n1c(CNS(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide?
The InChIKey is IFUUCNSKRFPCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2N3O4S/c1-9(2)22-13(7-20-27(3,24)25)21-15(14(17)16(22)23)26-8-10-4-5-11(18)6-12(10)19/h4-6,9,20H,7-8H2,1-3H3.
What are the key properties of N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide?
N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide has a molecular weight of 466.30 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 11648402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).