2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H28FN3O3S — CID 135496030

IUPAC2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCCCCCS(=O)(=O)N1CCc2nc(-c3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H28FN3O3S/c1-2-3-4-5-6-7-14-29(27,28)25-13-12-19-18(15-25)21(26)24-20(23-19)16-8-10-17(22)11-9-16/h8-11H,2-7,12-15H2,1H3,(H,23,24,26)
InChIKeyDXKSEEOJZJHURY-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.62
Rot. Bonds9

About 2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135496030) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135496030
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCCCCCS(=O)(=O)N1CCc2nc(-c3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H28FN3O3S/c1-2-3-4-5-6-7-14-29(27,28)25-13-12-19-18(15-25)21(26)24-20(23-19)16-8-10-17(22)11-9-16/h8-11H,2-7,12-15H2,1H3,(H,23,24,26)
InChIKeyDXKSEEOJZJHURY-UHFFFAOYSA-N
XLogP3.62
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136666817
4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760345
6-isopropyl-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 136059871
N~7~,N~7~-Dimethyl-4-oxo-2-phenyl-4,5,6,8-tetrahydropyrido[3,4-D]pyrimidine-7(1H)-sulfonamide
CID 136052578
7-(4-Ethylbenzenesulfonyl)-2-phenyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112237
2-(4-{[4-(ethylsulfonyl)piperazin-1-yl]methyl}phenyl)-5-fluoro-6-methylpyrimidin-4(3H)-one
CID 135892917
2-(3-Fluorophenyl)-6-nonanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137256444
[2-[1-[2-(3-Fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
CID 90926317
6-Benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137046954
N-[(1R)-1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
CID 176328609
N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide
CID 177249300
N-[(4-fluorophenyl)methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 8179273

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135496030) is 2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCCCCCCS(=O)(=O)N1CCc2nc(-c3ccc(F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DXKSEEOJZJHURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-2-3-4-5-6-7-14-29(27,28)25-13-12-19-18(15-25)21(26)24-20(23-19)16-8-10-17(22)11-9-16/h8-11H,2-7,12-15H2,1H3,(H,23,24,26).
What are the key properties of 2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 421.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135496030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).