N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide

C24H28FN3O3S — CID 11612266

IUPACN-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCc1nc(-c2ccccc2NS(C)(=O)=O)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C24H28FN3O3S/c1-16(2)14-21-17(3)26-23(20-10-5-6-11-22(20)27-32(4,30)31)28(24(21)29)13-12-18-8-7-9-19(25)15-18/h5-11,15-16,27H,12-14H2,1-4H3
InChIKeyZQHLLLOMKKAOAI-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.17
Rot. Bonds8

About N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide

N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide (PubChem CID 11612266) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
PubChem CID11612266
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC NameN-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCc1nc(-c2ccccc2NS(C)(=O)=O)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C24H28FN3O3S/c1-16(2)14-21-17(3)26-23(20-10-5-6-11-22(20)27-32(4,30)31)28(24(21)29)13-12-18-8-7-9-19(25)15-18/h5-11,15-16,27H,12-14H2,1-4H3
InChIKeyZQHLLLOMKKAOAI-UHFFFAOYSA-N
XLogP4.17
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-Fluoro-benzyl)-N-(4-oxo-3,4-dihydro-quinazolin-2-ylmethyl)-methanesulfonamide
CID 135429157
N-(2-ethylphenyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807220
3-[2-(3-Fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one
CID 11553297
2-(2-Aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one
CID 11625089
2-(2-Aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one
CID 90772333
[2-[1-[2-(3-Fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
CID 90926317
N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 123369756
N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
CID 137127963
2-(3-Fluoro-2-nitrosophenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)pyrimidin-4-one
CID 143475032
5-Cyclopropyl-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 143475116
N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide
CID 163762347
N-[1-(4-fluorophenyl)ethyl]-2-(4-oxoquinazolin-3-yl)ethanesulfonamide
CID 17425009

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide (CID 11612266) is N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide is Cc1nc(-c2ccccc2NS(C)(=O)=O)n(CCc2cccc(F)c2)c(=O)c1CC(C)C.
What is the InChIKey of N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide?
The InChIKey is ZQHLLLOMKKAOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-16(2)14-21-17(3)26-23(20-10-5-6-11-22(20)27-32(4,30)31)28(24(21)29)13-12-18-8-7-9-19(25)15-18/h5-11,15-16,27H,12-14H2,1-4H3.
What are the key properties of N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide?
N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide has a molecular weight of 457.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 11612266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).