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

C24H30FN3O3S — CID 163762347

IUPACN-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide
SMILESCc1nc(C2C=CC=CC2NS(C)(=O)=O)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C24H30FN3O3S/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/h5-11,15-16,20,22,27H,12-14H2,1-4H3
InChIKeyLZGJXJHMGRWOMD-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.26
Rot. Bonds8

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

N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide (PubChem CID 163762347) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide
PubChem CID163762347
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC NameN-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide
SMILESCc1nc(C2C=CC=CC2NS(C)(=O)=O)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C24H30FN3O3S/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/h5-11,15-16,20,22,27H,12-14H2,1-4H3
InChIKeyLZGJXJHMGRWOMD-UHFFFAOYSA-N
XLogP3.26
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760345
6-[2-(4-Fluorophenyl)acetyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135526625
2-[(3-Fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137247554
N-[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
CID 11612266
[2-[1-[2-(3-Fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
CID 90926317
N-[4-(4-fluoro-2-methylphenyl)-7-oxo-8-propan-2-yl-6H-1,6-naphthyridin-2-yl]methanesulfonamide
CID 90934682
4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2,5-dimethyl-1H-pyrimidin-6-one
CID 136934078
2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-4-methyl-5-[(Z)-3-methylpent-1-enyl]-1H-pyrimidin-6-one
CID 156140551
N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 162345962
1-fluoro-N-[(5R,6S)-5-[[3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 162345970
N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 162345981
1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 162345988

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide?
The IUPAC name of 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) is N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide?
The canonical SMILES for N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide is Cc1nc(C2C=CC=CC2NS(C)(=O)=O)n(CCc2cccc(F)c2)c(=O)c1CC(C)C.
What is the InChIKey of N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide?
The InChIKey is LZGJXJHMGRWOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/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/h5-11,15-16,20,22,27H,12-14H2,1-4H3.
What are the key properties of N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide?
N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide has a molecular weight of 459.59 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide is sourced from PubChem (CID 163762347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).