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

C22H24N4O2S — CID 135945718

IUPAC6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1cccc(-c2ccc(CN3CCc4nc(SC)[nH]c(=O)c4C3)cn2)c1
InChIInChI=1S/C22H24N4O2S/c1-3-28-17-6-4-5-16(11-17)19-8-7-15(12-23-19)13-26-10-9-20-18(14-26)21(27)25-22(24-20)29-2/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,24,25,27)
InChIKeyMVOUQICIUIUFOI-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.51
Rot. Bonds6

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

6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945718) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135945718
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1cccc(-c2ccc(CN3CCc4nc(SC)[nH]c(=O)c4C3)cn2)c1
InChIInChI=1S/C22H24N4O2S/c1-3-28-17-6-4-5-16(11-17)19-8-7-15(12-23-19)13-26-10-9-20-18(14-26)21(27)25-22(24-20)29-2/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,24,25,27)
InChIKeyMVOUQICIUIUFOI-UHFFFAOYSA-N
XLogP3.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945898
2-methylsulfanyl-6-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945498
6-[(2,4-diethoxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916906
6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945798
6-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947851
2-cyclopropyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945492
6-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945548
6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914311
3-[5-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile
CID 135945361
6-[(3,4-difluorophenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918304
3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile
CID 135945367
6-[(6-phenyl-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944451

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945718) is 6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCOc1cccc(-c2ccc(CN3CCc4nc(SC)[nH]c(=O)c4C3)cn2)c1.
What is the InChIKey of 6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MVOUQICIUIUFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-28-17-6-4-5-16(11-17)19-8-7-15(12-23-19)13-26-10-9-20-18(14-26)21(27)25-22(24-20)29-2/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,24,25,27).
What are the key properties of 6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 408.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).