2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid

C11H17N3O4 — CID 136972301

IUPAC2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNc1nc[nH]c(=O)c1OC)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-4-11(2,10(16)17)5-12-8-7(18-3)9(15)14-6-13-8/h6H,4-5H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyUAIDBQIDCBFUMT-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.69
Rot. Bonds6

About 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid

2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid (PubChem CID 136972301) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid
PubChem CID136972301
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNc1nc[nH]c(=O)c1OC)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-4-11(2,10(16)17)5-12-8-7(18-3)9(15)14-6-13-8/h6H,4-5H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyUAIDBQIDCBFUMT-UHFFFAOYSA-N
XLogP0.69
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid (CID 136972301) is 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid is CCC(C)(CNc1nc[nH]c(=O)c1OC)C(=O)O.
What is the InChIKey of 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid?
The InChIKey is UAIDBQIDCBFUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-4-11(2,10(16)17)5-12-8-7(18-3)9(15)14-6-13-8/h6H,4-5H2,1-3H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid?
2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 136972301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).