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

C18H22N4O2S — CID 155521523

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CSCC3)CC1
InChIInChI=1S/C18H22N4O2S/c1-24-16-5-3-2-4-15(16)21-7-9-22(10-8-21)18-19-14-6-11-25-12-13(14)17(23)20-18/h2-5H,6-12H2,1H3,(H,19,20,23)
InChIKeyPBMBCYUKPBTOQE-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.89
Rot. Bonds3

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 155521523) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID155521523
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CSCC3)CC1
InChIInChI=1S/C18H22N4O2S/c1-24-16-5-3-2-4-15(16)21-7-9-22(10-8-21)18-19-14-6-11-25-12-13(14)17(23)20-18/h2-5H,6-12H2,1H3,(H,19,20,23)
InChIKeyPBMBCYUKPBTOQE-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 155521523) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CSCC3)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is PBMBCYUKPBTOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-24-16-5-3-2-4-15(16)21-7-9-22(10-8-21)18-19-14-6-11-25-12-13(14)17(23)20-18/h2-5H,6-12H2,1H3,(H,19,20,23).
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[4-(2-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-(2-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 155521523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).