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

C21H19Cl2FN4O3S — CID 142961567

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCSN(C)c1cccc(F)c1-c1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(O)c(=O)n1C
InChIInChI=1S/C21H19Cl2FN4O3S/c1-27-19(16-14(24)5-4-6-15(16)28(2)32-3)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)
InChIKeyRRNSONQTVUCRNG-UHFFFAOYSA-N
MW497.38 g/mol
LogP4.24
Rot. Bonds6

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

N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 142961567) has the molecular formula C21H19Cl2FN4O3S and a molecular weight of 497.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID142961567
Molecular FormulaC21H19Cl2FN4O3S
Molecular Weight497.38 g/mol
Exact Mass496.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCSN(C)c1cccc(F)c1-c1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(O)c(=O)n1C
InChIInChI=1S/C21H19Cl2FN4O3S/c1-27-19(16-14(24)5-4-6-15(16)28(2)32-3)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)
InChIKeyRRNSONQTVUCRNG-UHFFFAOYSA-N
XLogP4.24
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 142961567) is N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)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(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CSN(C)c1cccc(F)c1-c1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(O)c(=O)n1C.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is RRNSONQTVUCRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3S/c1-27-19(16-14(24)5-4-6-15(16)28(2)32-3)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(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-2-[2-fluoro-6-[methyl(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 497.38 g/mol, XLogP of 4.24, 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(methylsulfanyl)amino]phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 142961567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).