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

C12H19N3O4 — CID 137015916

IUPAC2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNc1nc[nH]c(=O)c1OC)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-4-12(5-2,11(17)18)6-13-9-8(19-3)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyHUMUTWGMQUWWDC-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.08
Rot. Bonds7

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

2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid (PubChem CID 137015916) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid
PubChem CID137015916
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNc1nc[nH]c(=O)c1OC)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-4-12(5-2,11(17)18)6-13-9-8(19-3)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyHUMUTWGMQUWWDC-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid (CID 137015916) is 2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid is CCC(CC)(CNc1nc[nH]c(=O)c1OC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid?
The InChIKey is HUMUTWGMQUWWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-4-12(5-2,11(17)18)6-13-9-8(19-3)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid?
2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 137015916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).