4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one

C21H20N4O2S — CID 135414682

IUPAC4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(SCC(=O)N2CCc3ccccc3C2)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C21H20N4O2S/c22-19-18(15-7-2-1-3-8-15)20(27)24-21(23-19)28-13-17(26)25-11-10-14-6-4-5-9-16(14)12-25/h1-9H,10-13H2,(H3,22,23,24,27)
InChIKeyPIURIESIGBSEOO-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.70
Rot. Bonds4

About 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one

4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one (PubChem CID 135414682) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one
PubChem CID135414682
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(SCC(=O)N2CCc3ccccc3C2)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C21H20N4O2S/c22-19-18(15-7-2-1-3-8-15)20(27)24-21(23-19)28-13-17(26)25-11-10-14-6-4-5-9-16(14)12-25/h1-9H,10-13H2,(H3,22,23,24,27)
InChIKeyPIURIESIGBSEOO-UHFFFAOYSA-N
XLogP2.70
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.70
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-5-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one (CID 135414682) is 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one is Nc1nc(SCC(=O)N2CCc3ccccc3C2)[nH]c(=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one?
The InChIKey is PIURIESIGBSEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c22-19-18(15-7-2-1-3-8-15)20(27)24-21(23-19)28-13-17(26)25-11-10-14-6-4-5-9-16(14)12-25/h1-9H,10-13H2,(H3,22,23,24,27).
What are the key properties of 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one?
4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-6-one has a molecular weight of 392.48 g/mol, XLogP of 2.70, 4 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-5-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135414682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).