6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione

C20H18FN3O2 — CID 3242015

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c21-17-7-5-14(6-8-17)12-24-19(25)11-18(22-20(24)26)23-10-9-15-3-1-2-4-16(15)13-23/h1-8,11H,9-10,12-13H2,(H,22,26)
InChIKeyQDBFRVXKDKRNBP-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.29
Rot. Bonds3

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione

6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3242015) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID3242015
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c21-17-7-5-14(6-8-17)12-24-19(25)11-18(22-20(24)26)23-10-9-15-3-1-2-4-16(15)13-23/h1-8,11H,9-10,12-13H2,(H,22,26)
InChIKeyQDBFRVXKDKRNBP-UHFFFAOYSA-N
XLogP2.29
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (CID 3242015) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is QDBFRVXKDKRNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-17-7-5-14(6-8-17)12-24-19(25)11-18(22-20(24)26)23-10-9-15-3-1-2-4-16(15)13-23/h1-8,11H,9-10,12-13H2,(H,22,26).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 351.38 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3242015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).