5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione

C9H13BrN2O2 — CID 70146362

IUPAC5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione
SMILESCCC(C)Cn1c(=O)[nH]cc(Br)c1=O
InChIInChI=1S/C9H13BrN2O2/c1-3-6(2)5-12-8(13)7(10)4-11-9(12)14/h4,6H,3,5H2,1-2H3,(H,11,14)
InChIKeyBTRBYBYJSIPXJS-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.35
Rot. Bonds3

About 5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione

5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione (PubChem CID 70146362) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione
PubChem CID70146362
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione
SMILESCCC(C)Cn1c(=O)[nH]cc(Br)c1=O
InChIInChI=1S/C9H13BrN2O2/c1-3-6(2)5-12-8(13)7(10)4-11-9(12)14/h4,6H,3,5H2,1-2H3,(H,11,14)
InChIKeyBTRBYBYJSIPXJS-UHFFFAOYSA-N
XLogP1.35
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione (CID 70146362) is 5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione is CCC(C)Cn1c(=O)[nH]cc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is BTRBYBYJSIPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-3-6(2)5-12-8(13)7(10)4-11-9(12)14/h4,6H,3,5H2,1-2H3,(H,11,14).
What are the key properties of 5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione?
5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 261.12 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylbutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70146362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).