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

C17H21BrF2N4O4S — CID 11547767

IUPACN-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide
SMILESCC(C)n1c(NCCNS(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C17H21BrF2N4O4S/c1-10(2)24-16(25)14(18)15(23-17(24)21-6-7-22-29(3,26)27)28-9-11-4-5-12(19)8-13(11)20/h4-5,8,10,22H,6-7,9H2,1-3H3,(H,21,23)
InChIKeyHLRYPLKYKRLCJO-UHFFFAOYSA-N
MW495.35 g/mol
LogP2.40
Rot. Bonds9

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

N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide (PubChem CID 11547767) has the molecular formula C17H21BrF2N4O4S and a molecular weight of 495.35 g/mol. Its IUPAC name is N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide
PubChem CID11547767
Molecular FormulaC17H21BrF2N4O4S
Molecular Weight495.35 g/mol
Exact Mass494.04
IUPAC NameN-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide
SMILESCC(C)n1c(NCCNS(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C17H21BrF2N4O4S/c1-10(2)24-16(25)14(18)15(23-17(24)21-6-7-22-29(3,26)27)28-9-11-4-5-12(19)8-13(11)20/h4-5,8,10,22H,6-7,9H2,1-3H3,(H,21,23)
InChIKeyHLRYPLKYKRLCJO-UHFFFAOYSA-N
XLogP2.40
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide (CID 11547767) is N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide is CC(C)n1c(NCCNS(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide?
The InChIKey is HLRYPLKYKRLCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF2N4O4S/c1-10(2)24-16(25)14(18)15(23-17(24)21-6-7-22-29(3,26)27)28-9-11-4-5-12(19)8-13(11)20/h4-5,8,10,22H,6-7,9H2,1-3H3,(H,21,23).
What are the key properties of N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide?
N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide has a molecular weight of 495.35 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 11547767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).