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

C16H18FN3O3S — CID 135532624

IUPAC6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2nc(Cc3ccccc3F)[nH]c(=O)c2C1
InChIInChI=1S/C16H18FN3O3S/c1-2-24(22,23)20-8-7-14-12(10-20)16(21)19-15(18-14)9-11-5-3-4-6-13(11)17/h3-6H,2,7-10H2,1H3,(H,18,19,21)
InChIKeyZBGVPIYTDZDCKD-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.21
Rot. Bonds4

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

6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135532624) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135532624
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2nc(Cc3ccccc3F)[nH]c(=O)c2C1
InChIInChI=1S/C16H18FN3O3S/c1-2-24(22,23)20-8-7-14-12(10-20)16(21)19-15(18-14)9-11-5-3-4-6-13(11)17/h3-6H,2,7-10H2,1H3,(H,18,19,21)
InChIKeyZBGVPIYTDZDCKD-UHFFFAOYSA-N
XLogP1.21
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135575578
2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135537957
6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622530
2-[(2R)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850650
6-(2-methylbenzoyl)-2-[(2-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593704
6-[(2S)-2-hydroxy-3-methylbutyl]-2-[(2-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593452
7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654
6-(2-hydroxyhexyl)-2-[(2-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135956343
2-benzyl-6-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136813207
N-(2,6-dimethylphenyl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135408869
2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796937
2-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796229

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135532624) is 6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCS(=O)(=O)N1CCc2nc(Cc3ccccc3F)[nH]c(=O)c2C1.
What is the InChIKey of 6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZBGVPIYTDZDCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-2-24(22,23)20-8-7-14-12(10-20)16(21)19-15(18-14)9-11-5-3-4-6-13(11)17/h3-6H,2,7-10H2,1H3,(H,18,19,21).
What are the key properties of 6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 351.40 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135532624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).