2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile

C16H15BrFN3O4S — CID 69367236

IUPAC2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile
SMILESCC(C)n1c(S(C)(=O)=O)nc(OCc2ccc(F)cc2C#N)c(Br)c1=O
InChIInChI=1S/C16H15BrFN3O4S/c1-9(2)21-15(22)13(17)14(20-16(21)26(3,23)24)25-8-10-4-5-12(18)6-11(10)7-19/h4-6,9H,8H2,1-3H3
InChIKeyARAUCRKETUAKOQ-UHFFFAOYSA-N
MW444.28 g/mol
LogP2.58
Rot. Bonds5

About 2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile

2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile (PubChem CID 69367236) has the molecular formula C16H15BrFN3O4S and a molecular weight of 444.28 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile
PubChem CID69367236
Molecular FormulaC16H15BrFN3O4S
Molecular Weight444.28 g/mol
Exact Mass443.00
IUPAC Name2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile
SMILESCC(C)n1c(S(C)(=O)=O)nc(OCc2ccc(F)cc2C#N)c(Br)c1=O
InChIInChI=1S/C16H15BrFN3O4S/c1-9(2)21-15(22)13(17)14(20-16(21)26(3,23)24)25-8-10-4-5-12(18)6-11(10)7-19/h4-6,9H,8H2,1-3H3
InChIKeyARAUCRKETUAKOQ-UHFFFAOYSA-N
XLogP2.58
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide
CID 11547767
2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 69364547
5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 69352822
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-morpholin-4-yl-3-propan-2-ylpyrimidin-4-one
CID 69367641
(2R)-2-amino-2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanamide
CID 69353223
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
CID 73041882
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 21089424
2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile
CID 91011591
ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate
CID 69352238
tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 69352894
2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 87799695
5-bromo-3-[[4-(bromomethyl)phenyl]methyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089609

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile (CID 69367236) is 2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile is CC(C)n1c(S(C)(=O)=O)nc(OCc2ccc(F)cc2C#N)c(Br)c1=O.
What is the InChIKey of 2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile?
The InChIKey is ARAUCRKETUAKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O4S/c1-9(2)21-15(22)13(17)14(20-16(21)26(3,23)24)25-8-10-4-5-12(18)6-11(10)7-19/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile?
2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile has a molecular weight of 444.28 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 69367236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).