3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid

C14H21N3O4 — CID 62820344

IUPAC3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)Cc1c(C)nc(=O)[nH]c1C)C(C)CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-5-17(8(2)6-13(19)20)12(18)7-11-9(3)15-14(21)16-10(11)4/h8H,5-7H2,1-4H3,(H,19,20)(H,15,16,21)
InChIKeyHMIZFEWSNYSRQI-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.64
Rot. Bonds6

About 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid

3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid (PubChem CID 62820344) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid
PubChem CID62820344
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)Cc1c(C)nc(=O)[nH]c1C)C(C)CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-5-17(8(2)6-13(19)20)12(18)7-11-9(3)15-14(21)16-10(11)4/h8H,5-7H2,1-4H3,(H,19,20)(H,15,16,21)
InChIKeyHMIZFEWSNYSRQI-UHFFFAOYSA-N
XLogP0.64
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid (CID 62820344) is 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid is CCN(C(=O)Cc1c(C)nc(=O)[nH]c1C)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid?
The InChIKey is HMIZFEWSNYSRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-17(8(2)6-13(19)20)12(18)7-11-9(3)15-14(21)16-10(11)4/h8H,5-7H2,1-4H3,(H,19,20)(H,15,16,21).
What are the key properties of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid?
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]butanoic acid is sourced from PubChem (CID 62820344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).