3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione

C14H16BrN3O2 — CID 63812354

IUPAC3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(CCNc2ccc(Br)cc2)c1=O
InChIInChI=1S/C14H16BrN3O2/c1-2-17-9-7-13(19)18(14(17)20)10-8-16-12-5-3-11(15)4-6-12/h3-7,9,16H,2,8,10H2,1H3
InChIKeyXOGUREIAPSWSRZ-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.90
Rot. Bonds5

About 3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione

3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione (PubChem CID 63812354) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione
PubChem CID63812354
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(CCNc2ccc(Br)cc2)c1=O
InChIInChI=1S/C14H16BrN3O2/c1-2-17-9-7-13(19)18(14(17)20)10-8-16-12-5-3-11(15)4-6-12/h3-7,9,16H,2,8,10H2,1H3
InChIKeyXOGUREIAPSWSRZ-UHFFFAOYSA-N
XLogP1.90
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione?
The IUPAC name of 3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione (CID 63812354) is 3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione is CCn1ccc(=O)n(CCNc2ccc(Br)cc2)c1=O.
What is the InChIKey of 3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione?
The InChIKey is XOGUREIAPSWSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-2-17-9-7-13(19)18(14(17)20)10-8-16-12-5-3-11(15)4-6-12/h3-7,9,16H,2,8,10H2,1H3.
What are the key properties of 3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione?
3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione has a molecular weight of 338.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 63812354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).