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

C15H16FN3O3S — CID 135495959

IUPAC2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc(Cc3ccccc3F)[nH]c(=O)c2C1
InChIInChI=1S/C15H16FN3O3S/c1-23(21,22)19-7-6-13-11(9-19)15(20)18-14(17-13)8-10-4-2-3-5-12(10)16/h2-5H,6-9H2,1H3,(H,17,18,20)
InChIKeyVVOAGEKVZUXSED-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.82
Rot. Bonds3

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

2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135495959) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135495959
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc(Cc3ccccc3F)[nH]c(=O)c2C1
InChIInChI=1S/C15H16FN3O3S/c1-23(21,22)19-7-6-13-11(9-19)15(20)18-14(17-13)8-10-4-2-3-5-12(10)16/h2-5H,6-9H2,1H3,(H,17,18,20)
InChIKeyVVOAGEKVZUXSED-UHFFFAOYSA-N
XLogP0.82
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-benzyl-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135472211
2-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136320374
4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760345
(3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide
CID 136760348
6-Butanoyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593468
6-[2-(4-Fluorophenyl)acetyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135526625
6-[(3,4-Difluorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135719806
6-[(2,5-Difluorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917127
6-[(2,6-Difluorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917287
6-[(2-Fluorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917947
6-[(4-Fluorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919801
2-[(3-Fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137247554

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135495959) is 2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2nc(Cc3ccccc3F)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VVOAGEKVZUXSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-23(21,22)19-7-6-13-11(9-19)15(20)18-14(17-13)8-10-4-2-3-5-12(10)16/h2-5H,6-9H2,1H3,(H,17,18,20).
What are the key properties of 2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 337.38 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135495959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).