4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C17H20FN3O3S — CID 136760345

IUPAC4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)N1C[C@@H](c2cc(=O)[nH]c(C)n2)[C@H](c2ccccc2F)C1
InChIInChI=1S/C17H20FN3O3S/c1-3-25(23,24)21-9-13(12-6-4-5-7-15(12)18)14(10-21)16-8-17(22)20-11(2)19-16/h4-8,13-14H,3,9-10H2,1-2H3,(H,19,20,22)/t13-,14+/m0/s1
InChIKeyPENJNJFHJTYNEH-UONOGXRCSA-N
MW365.43 g/mol
LogP1.75
Rot. Bonds4

About 4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136760345) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136760345
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)N1C[C@@H](c2cc(=O)[nH]c(C)n2)[C@H](c2ccccc2F)C1
InChIInChI=1S/C17H20FN3O3S/c1-3-25(23,24)21-9-13(12-6-4-5-7-15(12)18)14(10-21)16-8-17(22)20-11(2)19-16/h4-8,13-14H,3,9-10H2,1-2H3,(H,19,20,22)/t13-,14+/m0/s1
InChIKeyPENJNJFHJTYNEH-UONOGXRCSA-N
XLogP1.75
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760335
(3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide
CID 136760348
4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760400
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-[(2-Fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135495959
2-(4-Fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496030
6-Ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135532624
6-Butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135575578
5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136224606
2-({2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}thio)-6-methyl-4(3H)-pyrimidinone
CID 136234010
5-{2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone
CID 136254137
5-[2-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136757570

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136760345) is 4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is CCS(=O)(=O)N1C[C@@H](c2cc(=O)[nH]c(C)n2)[C@H](c2ccccc2F)C1.
What is the InChIKey of 4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is PENJNJFHJTYNEH-UONOGXRCSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-3-25(23,24)21-9-13(12-6-4-5-7-15(12)18)14(10-21)16-8-17(22)20-11(2)19-16/h4-8,13-14H,3,9-10H2,1-2H3,(H,19,20,22)/t13-,14+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 365.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136760345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).