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

C16H17F2N3O4S — CID 135863974

IUPAC7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)c(F)c1
InChIInChI=1S/C16H17F2N3O4S/c1-25-9-5-12(17)11(13(18)6-9)7-21-4-3-10-14(8-21)19-16(20-15(10)22)26(2,23)24/h5-6H,3-4,7-8H2,1-2H3,(H,19,20,22)
InChIKeyVBEIWVLYERGESO-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.02
Rot. Bonds4

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

7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863974) has the molecular formula C16H17F2N3O4S and a molecular weight of 385.39 g/mol. Its IUPAC name is 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863974
Molecular FormulaC16H17F2N3O4S
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC Name7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)c(F)c1
InChIInChI=1S/C16H17F2N3O4S/c1-25-9-5-12(17)11(13(18)6-9)7-21-4-3-10-14(8-21)19-16(20-15(10)22)26(2,23)24/h5-6H,3-4,7-8H2,1-2H3,(H,19,20,22)
InChIKeyVBEIWVLYERGESO-UHFFFAOYSA-N
XLogP1.02
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(Benzylsulfanyl)-6-[(4-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136079903
7-(cyclopropylsulfonyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136666298
N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-methylsulfonyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137162824
2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302139
2-methylsulfonyl-N-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302140
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-methylsulfonyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302162
[4-(Difluoromethoxy)phenyl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 9023516
Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium
CID 9318397
Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 9349291
7-[[Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9349292
(3-Fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 9432090

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863974) is 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(F)c(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)c(F)c1.
What is the InChIKey of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VBEIWVLYERGESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S/c1-25-9-5-12(17)11(13(18)6-9)7-21-4-3-10-14(8-21)19-16(20-15(10)22)26(2,23)24/h5-6H,3-4,7-8H2,1-2H3,(H,19,20,22).
What are the key properties of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,6-difluoro-4-methoxyphenyl)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 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).