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

C16H18FN3O4S — CID 135864474

IUPAC7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)c1F
InChIInChI=1S/C16H18FN3O4S/c1-24-13-5-3-4-10(14(13)17)8-20-7-6-11-12(9-20)18-16(19-15(11)21)25(2,22)23/h3-5H,6-9H2,1-2H3,(H,18,19,21)
InChIKeyXIKBUPUNINEILR-UHFFFAOYSA-N
MW367.40 g/mol
LogP0.88
Rot. Bonds4

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

7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864474) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864474
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)c1F
InChIInChI=1S/C16H18FN3O4S/c1-24-13-5-3-4-10(14(13)17)8-20-7-6-11-12(9-20)18-16(19-15(11)21)25(2,22)23/h3-5H,6-9H2,1-2H3,(H,18,19,21)
InChIKeyXIKBUPUNINEILR-UHFFFAOYSA-N
XLogP0.88
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865731
2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864481
6-[(2,6-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917337
7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864714
2-amino-6-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917773
7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865757
2-methylsulfonyl-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864933
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865492
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864134
7-[(2,5-dimethylphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863914
2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916557

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864474) is 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cccc(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)c1F.
What is the InChIKey of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XIKBUPUNINEILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-24-13-5-3-4-10(14(13)17)8-20-7-6-11-12(9-20)18-16(19-15(11)21)25(2,22)23/h3-5H,6-9H2,1-2H3,(H,18,19,21).
What are the key properties of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 367.40 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).