2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H18F3N3O3S — CID 135447434

IUPAC2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cccc(-c2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC3)c1
InChIInChI=1S/C21H18F3N3O3S/c1-13-4-2-5-14(10-13)19-25-18-8-9-27(12-17(18)20(28)26-19)31(29,30)16-7-3-6-15(11-16)21(22,23)24/h2-7,10-11H,8-9,12H2,1H3,(H,25,26,28)
InChIKeyODNJNPNCCFBNSM-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.51
Rot. Bonds3

About 2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135447434) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135447434
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cccc(-c2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC3)c1
InChIInChI=1S/C21H18F3N3O3S/c1-13-4-2-5-14(10-13)19-25-18-8-9-27(12-17(18)20(28)26-19)31(29,30)16-7-3-6-15(11-16)21(22,23)24/h2-7,10-11H,8-9,12H2,1H3,(H,25,26,28)
InChIKeyODNJNPNCCFBNSM-UHFFFAOYSA-N
XLogP3.51
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.51
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
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
6-(4-Fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135416735
2-[(4-Methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135427444
2-(3-Fluorophenyl)-6-(4-fluorophenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135432642
6-Propanoyl-2-[3-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135449462
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
2-(4-Fluorophenyl)-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496029
2-(4-Fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496030

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135447434) is 2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cccc(-c2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC3)c1.
What is the InChIKey of 2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ODNJNPNCCFBNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-13-4-2-5-14(10-13)19-25-18-8-9-27(12-17(18)20(28)26-19)31(29,30)16-7-3-6-15(11-16)21(22,23)24/h2-7,10-11H,8-9,12H2,1H3,(H,25,26,28).
What are the key properties of 2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 449.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135447434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).