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

C16H17F2N3O4S — CID 135917677

IUPAC6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1ccccc1OC(F)F)CC2
InChIInChI=1S/C16H17F2N3O4S/c1-26(23,24)16-19-12-6-7-21(9-11(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)
InChIKeyCCAHJUGGHVSZPM-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.33
Rot. Bonds5

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

6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917677) has the molecular formula C16H17F2N3O4S and a molecular weight of 385.39 g/mol. Its IUPAC name is 6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917677
Molecular FormulaC16H17F2N3O4S
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC Name6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1ccccc1OC(F)F)CC2
InChIInChI=1S/C16H17F2N3O4S/c1-26(23,24)16-19-12-6-7-21(9-11(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)
InChIKeyCCAHJUGGHVSZPM-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 6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(2-methoxybenzyl)acetamide
CID 135952776
1-({2-Methyl-5-[5-(trifluoromethyl)isoxazol-3-yl]-3-thienyl}sulfonyl)azepane
CID 136079885
2-{[(4-Fluorophenyl)methyl]sulfanyl}-6-[(4-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136079917
2-{[(4-Fluorophenyl)methyl]sulfanyl}-6-[(2-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136079947
2-(2-(benzylthio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(2-methoxybenzyl)acetamide
CID 135952644
6-[(2-Methoxyphenyl)methyl]-2-{[(4-methylphenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136079927
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
3-(4-Fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxamide
CID 17248538
7-methyl-6-oxo-N-(2-(trifluoromethoxy)benzyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572624
8-(tert-butyl)-6-oxo-N-(2-(trifluoromethoxy)benzyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572973
(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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917677) is 6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1ccccc1OC(F)F)CC2.
What is the InChIKey of 6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CCAHJUGGHVSZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S/c1-26(23,24)16-19-12-6-7-21(9-11(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 6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-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 6-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).