2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C18H22N4O2S — CID 155549220

IUPAC2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)c1
InChIInChI=1S/C18H22N4O2S/c1-24-14-4-2-3-13(11-14)21-6-8-22(9-7-21)18-19-16-5-10-25-12-15(16)17(23)20-18/h2-4,11H,5-10,12H2,1H3,(H,19,20,23)
InChIKeyHKHWXFAGFIXRIT-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.89
Rot. Bonds3

About 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 155549220) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID155549220
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)c1
InChIInChI=1S/C18H22N4O2S/c1-24-14-4-2-3-13(11-14)21-6-8-22(9-7-21)18-19-16-5-10-25-12-15(16)17(23)20-18/h2-4,11H,5-10,12H2,1H3,(H,19,20,23)
InChIKeyHKHWXFAGFIXRIT-UHFFFAOYSA-N
XLogP1.89
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[4-(3-Methoxyphenyl)piperazinyl]-3,5,6,7,8-pentahydroquinazolin-4-one
CID 135644892
2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methyl-5-propylpyrimidin-4(3H)-one
CID 135491346
5-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
CID 135491350
5-ethyl-2-[4-(4-methoxyphenyl)-1-piperazinyl]-6-methyl-4(3H)-pyrimidinone
CID 135491367
2-[4-(4-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135417609
2-[4-(2-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 155521523
2-[4-(4-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 155522687
2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
CID 135445398
2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135445400
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-methoxyphenyl)acetamide
CID 7588022
2-({2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}sulfanyl)-5,6-dimethylpyrimidin-4(3H)-one
CID 135413740
2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(2-methylphenyl)pyrimidin-4(3H)-one
CID 135445432

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 155549220) is 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is COc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is HKHWXFAGFIXRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-24-14-4-2-3-13(11-14)21-6-8-22(9-7-21)18-19-16-5-10-25-12-15(16)17(23)20-18/h2-4,11H,5-10,12H2,1H3,(H,19,20,23).
What are the key properties of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 358.47 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 155549220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).