6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C28H25F3N4OS — CID 135945714

IUPAC6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCSc1ccc(-c2ccc(CN3CCc4nc(-c5ccc(C(F)(F)F)cc5)[nH]c(=O)c4C3)cn2)cc1
InChIInChI=1S/C28H25F3N4OS/c1-2-37-22-10-6-19(7-11-22)24-12-3-18(15-32-24)16-35-14-13-25-23(17-35)27(36)34-26(33-25)20-4-8-21(9-5-20)28(29,30)31/h3-12,15H,2,13-14,16-17H2,1H3,(H,33,34,36)
InChIKeyVYVLDKKKFPINOZ-UHFFFAOYSA-N
MW522.60 g/mol
LogP6.19
Rot. Bonds6

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

6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945714) has the molecular formula C28H25F3N4OS and a molecular weight of 522.60 g/mol. Its IUPAC name is 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135945714
Molecular FormulaC28H25F3N4OS
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Name6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCSc1ccc(-c2ccc(CN3CCc4nc(-c5ccc(C(F)(F)F)cc5)[nH]c(=O)c4C3)cn2)cc1
InChIInChI=1S/C28H25F3N4OS/c1-2-37-22-10-6-19(7-11-22)24-12-3-18(15-32-24)16-35-14-13-25-23(17-35)27(36)34-26(33-25)20-4-8-21(9-5-20)28(29,30)31/h3-12,15H,2,13-14,16-17H2,1H3,(H,33,34,36)
InChIKeyVYVLDKKKFPINOZ-UHFFFAOYSA-N
XLogP6.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945434
2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945713
2-(4-aminophenyl)-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945433
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945708
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945709
6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945754
3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile
CID 135945374
2-cyclopropyl-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945432
2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945715
6-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919816
6-[(4-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919397
6-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946294

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945714) is 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCSc1ccc(-c2ccc(CN3CCc4nc(-c5ccc(C(F)(F)F)cc5)[nH]c(=O)c4C3)cn2)cc1.
What is the InChIKey of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VYVLDKKKFPINOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4OS/c1-2-37-22-10-6-19(7-11-22)24-12-3-18(15-32-24)16-35-14-13-25-23(17-35)27(36)34-26(33-25)20-4-8-21(9-5-20)28(29,30)31/h3-12,15H,2,13-14,16-17H2,1H3,(H,33,34,36).
What are the key properties of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 522.60 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).