6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione

C14H15N3O2 — CID 23252882

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CN2CCc3ccccc3C2)[nH]c(=O)[nH]1
InChIInChI=1S/C14H15N3O2/c18-13-7-12(15-14(19)16-13)9-17-6-5-10-3-1-2-4-11(10)8-17/h1-4,7H,5-6,8-9H2,(H2,15,16,18,19)
InChIKeyZLLYUBPJRWUTHU-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.62
Rot. Bonds2

About 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione

6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 23252882) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione
PubChem CID23252882
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CN2CCc3ccccc3C2)[nH]c(=O)[nH]1
InChIInChI=1S/C14H15N3O2/c18-13-7-12(15-14(19)16-13)9-17-6-5-10-3-1-2-4-11(10)8-17/h1-4,7H,5-6,8-9H2,(H2,15,16,18,19)
InChIKeyZLLYUBPJRWUTHU-UHFFFAOYSA-N
XLogP0.62
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione (CID 23252882) is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione is O=c1cc(CN2CCc3ccccc3C2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is ZLLYUBPJRWUTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c18-13-7-12(15-14(19)16-13)9-17-6-5-10-3-1-2-4-11(10)8-17/h1-4,7H,5-6,8-9H2,(H2,15,16,18,19).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione?
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 257.29 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23252882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).