4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C15H16N4O2S — CID 135424140

IUPAC4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C15H16N4O2S/c16-12-7-13(20)18-15(17-12)22-9-14(21)19-6-5-10-3-1-2-4-11(10)8-19/h1-4,7H,5-6,8-9H2,(H3,16,17,18,20)
InChIKeyRAOLABNVTATTLS-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.03
Rot. Bonds3

About 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135424140) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135424140
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C15H16N4O2S/c16-12-7-13(20)18-15(17-12)22-9-14(21)19-6-5-10-3-1-2-4-11(10)8-19/h1-4,7H,5-6,8-9H2,(H3,16,17,18,20)
InChIKeyRAOLABNVTATTLS-UHFFFAOYSA-N
XLogP1.03
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.03
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135424140) is 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is RAOLABNVTATTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c16-12-7-13(20)18-15(17-12)22-9-14(21)19-6-5-10-3-1-2-4-11(10)8-19/h1-4,7H,5-6,8-9H2,(H3,16,17,18,20).
What are the key properties of 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 316.39 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135424140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).