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

C22H22FN3O3S — CID 135496031

IUPAC2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3nc(-c4ccc(F)cc4)[nH]c(=O)c3C2)c(C)c1
InChIInChI=1S/C22H22FN3O3S/c1-13-10-14(2)20(15(3)11-13)30(28,29)26-9-8-19-18(12-26)22(27)25-21(24-19)16-4-6-17(23)7-5-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,25,27)
InChIKeyDOTKDTGTAXJKRC-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.25
Rot. Bonds3

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

2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135496031) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135496031
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3nc(-c4ccc(F)cc4)[nH]c(=O)c3C2)c(C)c1
InChIInChI=1S/C22H22FN3O3S/c1-13-10-14(2)20(15(3)11-13)30(28,29)26-9-8-19-18(12-26)22(27)25-21(24-19)16-4-6-17(23)7-5-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,25,27)
InChIKeyDOTKDTGTAXJKRC-UHFFFAOYSA-N
XLogP3.25
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluorophenyl)-7-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251467
4-{[2-(4-Fluorophenyl)-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-7-YL]sulfonyl}benzonitrile
CID 136338997
7-[(3,4-dimethylphenyl)sulfonyl]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136666816
2-(4-Fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136666817
7-(4-Ethylbenzenesulfonyl)-2-phenyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112237
N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide
CID 42977245
N-(2-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)ethyl)-2,4,6-trimethylbenzenesulfonamide
CID 90516468
6-(4-Fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135416735
2-(3-Fluorophenyl)-6-(4-fluorophenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135432642
2-(3-Methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135447434
2-(3-Fluorophenyl)-6-naphthalen-1-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135460821
6-Octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135464720

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135496031) is 2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(C)c(S(=O)(=O)N2CCc3nc(-c4ccc(F)cc4)[nH]c(=O)c3C2)c(C)c1.
What is the InChIKey of 2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DOTKDTGTAXJKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-13-10-14(2)20(15(3)11-13)30(28,29)26-9-8-19-18(12-26)22(27)25-21(24-19)16-4-6-17(23)7-5-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,25,27).
What are the key properties of 2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 427.50 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135496031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).