5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione

C9H13BrN2O2 — CID 23713

IUPAC5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)
InChIKeyBSWOMKORDXSSKG-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.36
Rot. Bonds

About 5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione

5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 23713) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID23713
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)
InChIKeyBSWOMKORDXSSKG-UHFFFAOYSA-N
XLogP1.36
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Bromacil
CID 9411
Isocil
CID 9412
2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-
CID 84757
5-Bromo-3,6-dimethyluracil
CID 22832074
Butyl-5-brom-6-methyluracil
CID 54098317
(S)-bromacil
CID 40475911
lithium 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione
CID 23623805
(R)-bromacil
CID 40475910
Uracil, 5-bromo-1-sec-butyl-6-methyl-
CID 609387
3-tert-Butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione
CID 619938
5-Bromo-1-butyl-6-methylpyrimidine-2,4-dione
CID 13014883
5-bromo-6-methyl-3-pentan-3-yl-1H-pyrimidine-2,4-dione
CID 21163058

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione (CID 23713) is 5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is BSWOMKORDXSSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14).
What are the key properties of 5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione?
5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 261.12 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).