4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C18H22N4O2S — CID 135424123

IUPAC4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C18H22N4O2S/c19-15-11-16(23)21-18(20-15)25-12-17(24)22-8-6-14(7-9-22)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2,(H3,19,20,21,23)
InChIKeyFYRCBBLNADFAHG-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.93
Rot. Bonds5

About 4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135424123) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135424123
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C18H22N4O2S/c19-15-11-16(23)21-18(20-15)25-12-17(24)22-8-6-14(7-9-22)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2,(H3,19,20,21,23)
InChIKeyFYRCBBLNADFAHG-UHFFFAOYSA-N
XLogP1.93
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135424123) is 4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is FYRCBBLNADFAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c19-15-11-16(23)21-18(20-15)25-12-17(24)22-8-6-14(7-9-22)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2,(H3,19,20,21,23).
What are the key properties of 4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 358.47 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135424123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).