1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione

C20H19N3O3 — CID 4308568

IUPAC1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1NCCc2ccccc21
InChIInChI=1S/C20H19N3O3/c24-18-16(17-15-9-5-4-8-14(15)10-11-21-17)19(25)23(20(26)22-18)12-13-6-2-1-3-7-13/h1-9,17,21,25H,10-12H2,(H,22,24,26)
InChIKeyWWTXYUUDOOKGPE-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.53
Rot. Bonds3

About 1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione

1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione (PubChem CID 4308568) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione
PubChem CID4308568
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1NCCc2ccccc21
InChIInChI=1S/C20H19N3O3/c24-18-16(17-15-9-5-4-8-14(15)10-11-21-17)19(25)23(20(26)22-18)12-13-6-2-1-3-7-13/h1-9,17,21,25H,10-12H2,(H,22,24,26)
InChIKeyWWTXYUUDOOKGPE-UHFFFAOYSA-N
XLogP1.53
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione (CID 4308568) is 1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1NCCc2ccccc21.
What is the InChIKey of 1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione?
The InChIKey is WWTXYUUDOOKGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-18-16(17-15-9-5-4-8-14(15)10-11-21-17)19(25)23(20(26)22-18)12-13-6-2-1-3-7-13/h1-9,17,21,25H,10-12H2,(H,22,24,26).
What are the key properties of 1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione?
1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione has a molecular weight of 349.39 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 4308568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).