3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid

C11H18N4O3 — CID 137015847

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1nc[nH]c(=O)c1N)C(C)(C)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-10(2,9(17)18)11(3,4)15-7-6(12)8(16)14-5-13-7/h5H,12H2,1-4H3,(H,17,18)(H2,13,14,15,16)
InChIKeyJCDBNCPBXWWWHB-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.65
Rot. Bonds4

About 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 137015847) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID137015847
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1nc[nH]c(=O)c1N)C(C)(C)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-10(2,9(17)18)11(3,4)15-7-6(12)8(16)14-5-13-7/h5H,12H2,1-4H3,(H,17,18)(H2,13,14,15,16)
InChIKeyJCDBNCPBXWWWHB-UHFFFAOYSA-N
XLogP0.65
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid with MolForge

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Related Compounds

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-ethylbutanoic acid
CID 136959295
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958424
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 136843233
5-amino-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976247
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N-tert-butylpropanamide
CID 137016633
5-amino-4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136973510
5-amino-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
CID 136864257
5-amino-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
CID 136679983
3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid
CID 136959119
5-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136857359
5-amino-4-[(2-amino-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136961736
5-amino-4-(2-cyclopropylethylamino)-1H-pyrimidin-6-one
CID 136976144

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid (CID 137015847) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid is CC(C)(Nc1nc[nH]c(=O)c1N)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is JCDBNCPBXWWWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-10(2,9(17)18)11(3,4)15-7-6(12)8(16)14-5-13-7/h5H,12H2,1-4H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 137015847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).