2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H23N3O2S — CID 135951971

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCN1CCc2nc(SCc3cccc(OC)c3)[nH]c(=O)c2C1
InChIInChI=1S/C18H23N3O2S/c1-3-8-21-9-7-16-15(11-21)17(22)20-18(19-16)24-12-13-5-4-6-14(10-13)23-2/h4-6,10H,3,7-9,11-12H2,1-2H3,(H,19,20,22)
InChIKeyIXEZZQGRAFRZLE-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.84
Rot. Bonds6

About 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135951971) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135951971
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCN1CCc2nc(SCc3cccc(OC)c3)[nH]c(=O)c2C1
InChIInChI=1S/C18H23N3O2S/c1-3-8-21-9-7-16-15(11-21)17(22)20-18(19-16)24-12-13-5-4-6-14(10-13)23-2/h4-6,10H,3,7-9,11-12H2,1-2H3,(H,19,20,22)
InChIKeyIXEZZQGRAFRZLE-UHFFFAOYSA-N
XLogP2.84
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137316890
2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684088
2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135914952
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135999076
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763941
methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135631445
6-(2-hydroxypropyl)-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135540683
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135922219
N-(3-methoxyphenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135631232
2-tert-butyl-7-[(3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865825
N-(2-chloro-4-fluorophenyl)-2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135631460
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135951971) is 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCN1CCc2nc(SCc3cccc(OC)c3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IXEZZQGRAFRZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-8-21-9-7-16-15(11-21)17(22)20-18(19-16)24-12-13-5-4-6-14(10-13)23-2/h4-6,10H,3,7-9,11-12H2,1-2H3,(H,19,20,22).
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 345.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135951971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).