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

C12H20N4O3 — CID 136858001

IUPAC2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-12(2,3)4-7(11(18)19)5-14-9-8(13)10(17)16-6-15-9/h6-7H,4-5,13H2,1-3H3,(H,18,19)(H2,14,15,16,17)
InChIKeyZNQSJPMFWXJKCY-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.90
Rot. Bonds5

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

2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 136858001) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID136858001
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-12(2,3)4-7(11(18)19)5-14-9-8(13)10(17)16-6-15-9/h6-7H,4-5,13H2,1-3H3,(H,18,19)(H2,14,15,16,17)
InChIKeyZNQSJPMFWXJKCY-UHFFFAOYSA-N
XLogP0.90
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid (CID 136858001) is 2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNc1nc[nH]c(=O)c1N)C(=O)O.
What is the InChIKey of 2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is ZNQSJPMFWXJKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,3)4-7(11(18)19)5-14-9-8(13)10(17)16-6-15-9/h6-7H,4-5,13H2,1-3H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 136858001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).