3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid

C13H18N4O4 — CID 43522017

IUPAC3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)Cn2cccnc2=O)CC1
InChIInChI=1S/C13H18N4O4/c18-11(10-17-4-1-3-14-13(17)21)16-8-6-15(7-9-16)5-2-12(19)20/h1,3-4H,2,5-10H2,(H,19,20)
InChIKeyNSXNFFITIOPNIT-UHFFFAOYSA-N
MW294.31 g/mol
LogP-1.14
Rot. Bonds5

About 3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid

3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid (PubChem CID 43522017) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid
PubChem CID43522017
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)Cn2cccnc2=O)CC1
InChIInChI=1S/C13H18N4O4/c18-11(10-17-4-1-3-14-13(17)21)16-8-6-15(7-9-16)5-2-12(19)20/h1,3-4H,2,5-10H2,(H,19,20)
InChIKeyNSXNFFITIOPNIT-UHFFFAOYSA-N
XLogP-1.14
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 43354788
2-[4-[2-(2-Oxopyrimidin-1-yl)acetyl]piperazin-1-yl]acetic acid
CID 43521269
Methyl 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
CID 54899024
3-[Cyclopropyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 54926593
2-Methyl-3-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 55008153
3-[Tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 60825612
3-[[2-(2-Oxopyrimidin-1-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 60831769
3-[Methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 60988512
3-[Ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 61007473
2-[4-[2-(2-Oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid
CID 62315671
3-[Ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 62822251
3-[Ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid
CID 62825950

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid (CID 43522017) is 3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)Cn2cccnc2=O)CC1.
What is the InChIKey of 3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid?
The InChIKey is NSXNFFITIOPNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c18-11(10-17-4-1-3-14-13(17)21)16-8-6-15(7-9-16)5-2-12(19)20/h1,3-4H,2,5-10H2,(H,19,20).
What are the key properties of 3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid?
3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of -1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).