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

C13H21N3O4 — CID 136858000

IUPAC2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCOc1c(NCC(CC(C)(C)C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C13H21N3O4/c1-13(2,3)5-8(12(18)19)6-14-10-9(20-4)11(17)16-7-15-10/h7-8H,5-6H2,1-4H3,(H,18,19)(H2,14,15,16,17)
InChIKeyZZCUJICPZIIENI-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.33
Rot. Bonds6

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

2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 136858000) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID136858000
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCOc1c(NCC(CC(C)(C)C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C13H21N3O4/c1-13(2,3)5-8(12(18)19)6-14-10-9(20-4)11(17)16-7-15-10/h7-8H,5-6H2,1-4H3,(H,18,19)(H2,14,15,16,17)
InChIKeyZZCUJICPZIIENI-UHFFFAOYSA-N
XLogP1.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.33
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]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid (CID 136858000) is 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid is COc1c(NCC(CC(C)(C)C)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is ZZCUJICPZIIENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-13(2,3)5-8(12(18)19)6-14-10-9(20-4)11(17)16-7-15-10/h7-8H,5-6H2,1-4H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.33, 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]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 136858000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).