5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione

C14H10BrN3O2 — CID 79240448

IUPAC5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccnc3ccccc23)cc1Br
InChIInChI=1S/C14H10BrN3O2/c15-11-8-18(14(20)17-13(11)19)7-9-5-6-16-12-4-2-1-3-10(9)12/h1-6,8H,7H2,(H,17,19,20)
InChIKeyLCYYSHHQGKMEMY-UHFFFAOYSA-N
MW332.16 g/mol
LogP1.90
Rot. Bonds2

About 5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione

5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione (PubChem CID 79240448) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione
PubChem CID79240448
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccnc3ccccc23)cc1Br
InChIInChI=1S/C14H10BrN3O2/c15-11-8-18(14(20)17-13(11)19)7-9-5-6-16-12-4-2-1-3-10(9)12/h1-6,8H,7H2,(H,17,19,20)
InChIKeyLCYYSHHQGKMEMY-UHFFFAOYSA-N
XLogP1.90
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione (CID 79240448) is 5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccnc3ccccc23)cc1Br.
What is the InChIKey of 5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is LCYYSHHQGKMEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c15-11-8-18(14(20)17-13(11)19)7-9-5-6-16-12-4-2-1-3-10(9)12/h1-6,8H,7H2,(H,17,19,20).
What are the key properties of 5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione?
5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 332.16 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(quinolin-4-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 79240448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).