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

C16H17F2N3O4S — CID 135864374

IUPAC7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1OC(F)F)C2
InChIInChI=1S/C16H17F2N3O4S/c1-26(23,24)16-19-12-9-21(7-6-11(12)14(22)20-16)8-10-4-2-3-5-13(10)25-15(17)18/h2-5,15H,6-9H2,1H3,(H,19,20,22)
InChIKeyZMYNRENNZOUVJW-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.33
Rot. Bonds5

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

7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864374) has the molecular formula C16H17F2N3O4S and a molecular weight of 385.39 g/mol. Its IUPAC name is 7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864374
Molecular FormulaC16H17F2N3O4S
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC Name7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1OC(F)F)C2
InChIInChI=1S/C16H17F2N3O4S/c1-26(23,24)16-19-12-9-21(7-6-11(12)14(22)20-16)8-10-4-2-3-5-13(10)25-15(17)18/h2-5,15H,6-9H2,1H3,(H,19,20,22)
InChIKeyZMYNRENNZOUVJW-UHFFFAOYSA-N
XLogP1.33
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-{[(4-Fluorophenyl)methyl]sulfanyl}-6-[(2-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136079947
7-ethyl-8-methyl-6-oxo-N-(2-(trifluoromethoxy)benzyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802395
7-[[Methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 24665024
7-[[Methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55543547
(3R)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 97105624
(3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 97105625
7-acetyl-3-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 131962409
7-[(2,5-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863886
7-[(2,6-Difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863974
7-[(2,6-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864046
7-[[2-(Difluoromethoxy)phenyl]methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864373
2-Cyclopropyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864377

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864374) is 7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1OC(F)F)C2.
What is the InChIKey of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZMYNRENNZOUVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S/c1-26(23,24)16-19-12-9-21(7-6-11(12)14(22)20-16)8-10-4-2-3-5-13(10)25-15(17)18/h2-5,15H,6-9H2,1H3,(H,19,20,22).
What are the key properties of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 385.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).