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

C12H19N3O4 — CID 136959319

IUPAC2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid
SMILESCOc1c(NCC(CC(C)C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-7(2)4-8(12(17)18)5-13-10-9(19-3)11(16)15-6-14-10/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyQIMFOPOYNGIFMW-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.94
Rot. Bonds7

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

2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid (PubChem CID 136959319) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid
PubChem CID136959319
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid
SMILESCOc1c(NCC(CC(C)C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-7(2)4-8(12(17)18)5-13-10-9(19-3)11(16)15-6-14-10/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyQIMFOPOYNGIFMW-UHFFFAOYSA-N
XLogP0.94
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.94
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-methylpentanoic acid?
The IUPAC name of 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid (CID 136959319) is 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid is COc1c(NCC(CC(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-methylpentanoic acid?
The InChIKey is QIMFOPOYNGIFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7(2)4-8(12(17)18)5-13-10-9(19-3)11(16)15-6-14-10/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid?
2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.94, 7 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-methylpentanoic acid is sourced from PubChem (CID 136959319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).