2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid

C10H13BrN2O4 — CID 122640269

IUPAC2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
SMILESCc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1Br
InChIInChI=1S/C10H13BrN2O4/c1-4(2)7(9(15)16)13-8(14)6(11)5(3)12-10(13)17/h4,7H,1-3H3,(H,12,17)(H,15,16)
InChIKeyWBFMYMOQVFGZPP-UHFFFAOYSA-N
MW305.13 g/mol
LogP0.89
Rot. Bonds3

About 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid

2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid (PubChem CID 122640269) has the molecular formula C10H13BrN2O4 and a molecular weight of 305.13 g/mol. Its IUPAC name is 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
PubChem CID122640269
Molecular FormulaC10H13BrN2O4
Molecular Weight305.13 g/mol
Exact Mass304.01
IUPAC Name2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
SMILESCc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1Br
InChIInChI=1S/C10H13BrN2O4/c1-4(2)7(9(15)16)13-8(14)6(11)5(3)12-10(13)17/h4,7H,1-3H3,(H,12,17)(H,15,16)
InChIKeyWBFMYMOQVFGZPP-UHFFFAOYSA-N
XLogP0.89
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 122640246
tert-butyl 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate
CID 122640299
2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
CID 145172894
2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate
CID 145172895
(2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
CID 145172896
(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 119359788
(2S)-2-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 119360664
(2R)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 119368563
(2R)-2-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 119369554

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid (CID 122640269) is 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid is Cc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1Br.
What is the InChIKey of 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
The InChIKey is WBFMYMOQVFGZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4/c1-4(2)7(9(15)16)13-8(14)6(11)5(3)12-10(13)17/h4,7H,1-3H3,(H,12,17)(H,15,16).
What are the key properties of 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid has a molecular weight of 305.13 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 122640269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).