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

C24H28N4OS — CID 135945708

IUPAC6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(SCC)cc3)nc1)CC2
InChIInChI=1S/C24H28N4OS/c1-3-5-23-26-22-12-13-28(16-20(22)24(29)27-23)15-17-6-11-21(25-14-17)18-7-9-19(10-8-18)30-4-2/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,26,27,29)
InChIKeyJJBBYXCDUJGPGH-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.45
Rot. Bonds7

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

6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945708) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135945708
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(SCC)cc3)nc1)CC2
InChIInChI=1S/C24H28N4OS/c1-3-5-23-26-22-12-13-28(16-20(22)24(29)27-23)15-17-6-11-21(25-14-17)18-7-9-19(10-8-18)30-4-2/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,26,27,29)
InChIKeyJJBBYXCDUJGPGH-UHFFFAOYSA-N
XLogP4.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945709
2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945713
6-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945548
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945714
6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944528
6-[[6-(2,3-dimethylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945848
6-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946068
2-propyl-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945388
6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947721
2-propyl-6-[(4-pyrrolidin-1-ylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919272
6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947168

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945708) is 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(SCC)cc3)nc1)CC2.
What is the InChIKey of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JJBBYXCDUJGPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-3-5-23-26-22-12-13-28(16-20(22)24(29)27-23)15-17-6-11-21(25-14-17)18-7-9-19(10-8-18)30-4-2/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,26,27,29).
What are the key properties of 6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 420.58 g/mol, XLogP of 4.45, 7 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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).