3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid

C9H13N3O3 — CID 83857356

IUPAC3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(N)nc(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c1-9(2,4-7(13)14)5-3-6(10)12-8(15)11-5/h3H,4H2,1-2H3,(H,13,14)(H3,10,11,12,15)
InChIKeyBJKUDMVNOVCNEE-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.10
Rot. Bonds3

About 3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid

3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid (PubChem CID 83857356) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid
PubChem CID83857356
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(N)nc(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c1-9(2,4-7(13)14)5-3-6(10)12-8(15)11-5/h3H,4H2,1-2H3,(H,13,14)(H3,10,11,12,15)
InChIKeyBJKUDMVNOVCNEE-UHFFFAOYSA-N
XLogP0.10
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-amino-2-oxo-1H-pyrimidin-6-yl)propanoic acid
CID 83857320
2-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid
CID 83857328
2-(4-amino-2-oxo-1H-pyrimidin-6-yl)-2-methylpropanoic acid
CID 83857330
1-(4-amino-2-oxo-1H-pyrimidin-6-yl)cyclopropane-1-carboxylic acid
CID 83857331
2-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid
CID 83857335
4-amino-2-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid
CID 83857337
3-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid
CID 83857354
3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-2-methylpropanoic acid
CID 83857355
3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-2,2-dimethylpropanoic acid
CID 83857357
2-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanoic acid
CID 83858506
2-(4-amino-6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetic acid
CID 84667440
2-(4-amino-6-tert-butyl-2-oxo-1H-pyrimidin-5-yl)acetic acid
CID 84689702

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid (CID 83857356) is 3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc(N)nc(=O)[nH]1.
What is the InChIKey of 3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid?
The InChIKey is BJKUDMVNOVCNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-9(2,4-7(13)14)5-3-6(10)12-8(15)11-5/h3H,4H2,1-2H3,(H,13,14)(H3,10,11,12,15).
What are the key properties of 3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid?
3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3-methylbutanoic acid is sourced from PubChem (CID 83857356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).