N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C21H19Cl2FN4O5S — CID 54691443

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN(c1cccc(F)c1-c1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(O)c(=O)n1C)S(C)(=O)=O
InChIInChI=1S/C21H19Cl2FN4O5S/c1-27-19(16-14(24)5-4-6-15(16)28(2)34(3,32)33)26-17(18(29)21(27)31)20(30)25-10-11-7-8-12(22)13(23)9-11/h4-9,29H,10H2,1-3H3,(H,25,30)
InChIKeyLGIXRNSRKCPXEV-UHFFFAOYSA-N
MW529.38 g/mol
LogP2.92
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54691443) has the molecular formula C21H19Cl2FN4O5S and a molecular weight of 529.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54691443
Molecular FormulaC21H19Cl2FN4O5S
Molecular Weight529.38 g/mol
Exact Mass528.04
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN(c1cccc(F)c1-c1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(O)c(=O)n1C)S(C)(=O)=O
InChIInChI=1S/C21H19Cl2FN4O5S/c1-27-19(16-14(24)5-4-6-15(16)28(2)34(3,32)33)26-17(18(29)21(27)31)20(30)25-10-11-7-8-12(22)13(23)9-11/h4-9,29H,10H2,1-3H3,(H,25,30)
InChIKeyLGIXRNSRKCPXEV-UHFFFAOYSA-N
XLogP2.92
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54691443) is N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CN(c1cccc(F)c1-c1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(O)c(=O)n1C)S(C)(=O)=O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is LGIXRNSRKCPXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O5S/c1-27-19(16-14(24)5-4-6-15(16)28(2)34(3,32)33)26-17(18(29)21(27)31)20(30)25-10-11-7-8-12(22)13(23)9-11/h4-9,29H,10H2,1-3H3,(H,25,30).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 529.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54691443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).