N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide

C19H22FN3O6S — CID 54748220

IUPACN-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O
InChIInChI=1S/C19H22FN3O6S/c1-23-17(11-5-7-29-8-6-11)22-15(16(24)19(23)26)18(25)21-10-12-3-4-13(20)9-14(12)30(2,27)28/h3-4,9,11,24H,5-8,10H2,1-2H3,(H,21,25)
InChIKeyGNPUYPCSSXYVNR-UHFFFAOYSA-N
MW439.47 g/mol
LogP0.85
Rot. Bonds5

About N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide

N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 54748220) has the molecular formula C19H22FN3O6S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID54748220
Molecular FormulaC19H22FN3O6S
Molecular Weight439.47 g/mol
Exact Mass439.12
IUPAC NameN-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O
InChIInChI=1S/C19H22FN3O6S/c1-23-17(11-5-7-29-8-6-11)22-15(16(24)19(23)26)18(25)21-10-12-3-4-13(20)9-14(12)30(2,27)28/h3-4,9,11,24H,5-8,10H2,1-2H3,(H,21,25)
InChIKeyGNPUYPCSSXYVNR-UHFFFAOYSA-N
XLogP0.85
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
CID 58136257
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide
CID 154436394
9-ethyl-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-3-hydroxy-4-oxo-9-propyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 143464558
N-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877940
N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877910
N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 58877951
N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
CID 54751383
N-[(3-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54677524
6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one
CID 58136209
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-5-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677637
N-[[4-fluoro-2-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877956

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (CID 54748220) is N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O.
What is the InChIKey of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is GNPUYPCSSXYVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O6S/c1-23-17(11-5-7-29-8-6-11)22-15(16(24)19(23)26)18(25)21-10-12-3-4-13(20)9-14(12)30(2,27)28/h3-4,9,11,24H,5-8,10H2,1-2H3,(H,21,25).
What are the key properties of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54748220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).