2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid

C13H19N3O5 — CID 62480182

IUPAC2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-7-9(8(2)15-13(20)14-7)6-11(17)16-10(12(18)19)4-5-21-3/h10H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20)
InChIKeyGIFSHTPSYWKRQF-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.46
Rot. Bonds7

About 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid

2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid (PubChem CID 62480182) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid
PubChem CID62480182
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-7-9(8(2)15-13(20)14-7)6-11(17)16-10(12(18)19)4-5-21-3/h10H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20)
InChIKeyGIFSHTPSYWKRQF-UHFFFAOYSA-N
XLogP-0.46
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid (CID 62480182) is 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(=O)O.
What is the InChIKey of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid?
The InChIKey is GIFSHTPSYWKRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-7-9(8(2)15-13(20)14-7)6-11(17)16-10(12(18)19)4-5-21-3/h10H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20).
What are the key properties of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid?
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 62480182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).