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

C9H14N4O3 — CID 136959043

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-9(2,3-5(14)15)13-7-6(10)8(16)12-4-11-7/h4H,3,10H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyLSEKBBWULYQDTE-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.02
Rot. Bonds4

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

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 136959043) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID136959043
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-9(2,3-5(14)15)13-7-6(10)8(16)12-4-11-7/h4H,3,10H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyLSEKBBWULYQDTE-UHFFFAOYSA-N
XLogP0.02
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 136959043) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)Nc1nc[nH]c(=O)c1N.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is LSEKBBWULYQDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,3-5(14)15)13-7-6(10)8(16)12-4-11-7/h4H,3,10H2,1-2H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 226.24 g/mol, XLogP of 0.02, 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]-3-methylbutanoic acid is sourced from PubChem (CID 136959043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).