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

C22H24N4O3S2 — CID 135945709

IUPAC6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCSc1ccc(-c2ccc(CN3CCc4nc(S(C)(=O)=O)[nH]c(=O)c4C3)cn2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-3-30-17-7-5-16(6-8-17)19-9-4-15(12-23-19)13-26-11-10-20-18(14-26)21(27)25-22(24-20)31(2,28)29/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,25,27)
InChIKeyBMXYYPGCVBFLOC-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.91
Rot. Bonds6

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

6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945709) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135945709
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCSc1ccc(-c2ccc(CN3CCc4nc(S(C)(=O)=O)[nH]c(=O)c4C3)cn2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-3-30-17-7-5-16(6-8-17)19-9-4-15(12-23-19)13-26-11-10-20-18(14-26)21(27)25-22(24-20)31(2,28)29/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,25,27)
InChIKeyBMXYYPGCVBFLOC-UHFFFAOYSA-N
XLogP2.91
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944449
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945708
2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945713
2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945715
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945714
2-methylsulfonyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920110
2-amino-6-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945565
6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945642
2-cyclopropyl-6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945652
6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946169
6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917737
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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945709) is 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-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-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCSc1ccc(-c2ccc(CN3CCc4nc(S(C)(=O)=O)[nH]c(=O)c4C3)cn2)cc1.
What is the InChIKey of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BMXYYPGCVBFLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-3-30-17-7-5-16(6-8-17)19-9-4-15(12-23-19)13-26-11-10-20-18(14-26)21(27)25-22(24-20)31(2,28)29/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,25,27).
What are the key properties of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 456.59 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).