3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid

C14H23N3O3 — CID 135973631

IUPAC3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCCN(CC)CCc1nc(C)c(CCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H23N3O3/c1-4-17(5-2)9-8-12-15-10(3)11(14(20)16-12)6-7-13(18)19/h4-9H2,1-3H3,(H,18,19)(H,15,16,20)
InChIKeyREGZQFAMINSTLE-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.98
Rot. Bonds8

About 3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid

3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (PubChem CID 135973631) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
PubChem CID135973631
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCCN(CC)CCc1nc(C)c(CCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H23N3O3/c1-4-17(5-2)9-8-12-15-10(3)11(14(20)16-12)6-7-13(18)19/h4-9H2,1-3H3,(H,18,19)(H,15,16,20)
InChIKeyREGZQFAMINSTLE-UHFFFAOYSA-N
XLogP0.98
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (CID 135973631) is 3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is CCN(CC)CCc1nc(C)c(CCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The InChIKey is REGZQFAMINSTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-17(5-2)9-8-12-15-10(3)11(14(20)16-12)6-7-13(18)19/h4-9H2,1-3H3,(H,18,19)(H,15,16,20).
What are the key properties of 3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid has a molecular weight of 281.36 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 135973631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).