N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide

C20H24FN3O6S — CID 154436394

IUPACN-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide
SMILESCn1c(C2(C)CCCO2)nc(CC(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O
InChIInChI=1S/C20H24FN3O6S/c1-20(7-4-8-30-20)19-23-14(17(26)18(27)24(19)2)10-16(25)22-11-12-5-6-13(21)9-15(12)31(3,28)29/h5-6,9,26H,4,7-8,10-11H2,1-3H3,(H,22,25)
InChIKeyLTIHRFYEYPLYQN-UHFFFAOYSA-N
MW453.49 g/mol
LogP0.91
Rot. Bonds6

About N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide

N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide (PubChem CID 154436394) has the molecular formula C20H24FN3O6S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide
PubChem CID154436394
Molecular FormulaC20H24FN3O6S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC NameN-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide
SMILESCn1c(C2(C)CCCO2)nc(CC(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O
InChIInChI=1S/C20H24FN3O6S/c1-20(7-4-8-30-20)19-23-14(17(26)18(27)24(19)2)10-16(25)22-11-12-5-6-13(21)9-15(12)31(3,28)29/h5-6,9,26H,4,7-8,10-11H2,1-3H3,(H,22,25)
InChIKeyLTIHRFYEYPLYQN-UHFFFAOYSA-N
XLogP0.91
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136652987
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 54748220
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-[[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-[(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
2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one
CID 58476929
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
3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide
CID 143464523
benzyl 2-[[4-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
CID 54681918
N-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-3'-hydroxy-4'-oxospiro[2,3-dihydropyran-4,9'-6,7-dihydropyrimido[2,1-c][1,4]oxazine]-2'-carboxamide
CID 143465950
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[1-(2-hydroxyethoxy)cyclobutyl]-1-methyl-6-oxopyrimidine-4-carboxamide
CID 58894073

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide?
The IUPAC name of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide (CID 154436394) is N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide?
The canonical SMILES for N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide is Cn1c(C2(C)CCCO2)nc(CC(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O.
What is the InChIKey of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide?
The InChIKey is LTIHRFYEYPLYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O6S/c1-20(7-4-8-30-20)19-23-14(17(26)18(27)24(19)2)10-16(25)22-11-12-5-6-13(21)9-15(12)31(3,28)29/h5-6,9,26H,4,7-8,10-11H2,1-3H3,(H,22,25).
What are the key properties of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide?
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide has a molecular weight of 453.49 g/mol, XLogP of 0.91, 6 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]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 154436394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).