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

C24H28FN3O3S — CID 90926317

IUPAC[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCc1nc(-c2ccccc2CS(N)(=O)=O)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C24H28FN3O3S/c1-16(2)13-22-17(3)27-23(21-10-5-4-8-19(21)15-32(26,30)31)28(24(22)29)12-11-18-7-6-9-20(25)14-18/h4-10,14,16H,11-13,15H2,1-3H3,(H2,26,30,31)
InChIKeyCGIFNHLIFAVGRJ-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.59
Rot. Bonds8

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

[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide (PubChem CID 90926317) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
PubChem CID90926317
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCc1nc(-c2ccccc2CS(N)(=O)=O)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C24H28FN3O3S/c1-16(2)13-22-17(3)27-23(21-10-5-4-8-19(21)15-32(26,30)31)28(24(22)29)12-11-18-7-6-9-20(25)14-18/h4-10,14,16H,11-13,15H2,1-3H3,(H2,26,30,31)
InChIKeyCGIFNHLIFAVGRJ-UHFFFAOYSA-N
XLogP3.59
TPSA95.05 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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3,4-dimethylphenyl)sulfonyl]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136666816
2-(4-Fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136666817
N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
CID 11612266
(2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide
CID 58581637
2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one
CID 143475025
2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one
CID 143475184
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
2-(4-Fluorophenyl)-5,6-dimethyl-3-(2-phenylethyl)pyrimidin-4-one
CID 46849277
N-[(3-fluorophenyl)methyl]-N-[1-(4-fluorophenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 60581078
6-Octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135464720
2-(4-Fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496030
2-(3,4-Difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622543

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide (CID 90926317) is [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide is Cc1nc(-c2ccccc2CS(N)(=O)=O)n(CCc2cccc(F)c2)c(=O)c1CC(C)C.
What is the InChIKey of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide?
The InChIKey is CGIFNHLIFAVGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-16(2)13-22-17(3)27-23(21-10-5-4-8-19(21)15-32(26,30)31)28(24(22)29)12-11-18-7-6-9-20(25)14-18/h4-10,14,16H,11-13,15H2,1-3H3,(H2,26,30,31).
What are the key properties of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide?
[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 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 90926317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).