3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid

C12H18N4O4 — CID 136958460

IUPAC3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCOc1c(N2CCN(CCC(=O)O)CC2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O4/c1-20-10-11(13-8-14-12(10)19)16-6-4-15(5-7-16)3-2-9(17)18/h8H,2-7H2,1H3,(H,17,18)(H,13,14,19)
InChIKeyQESMZGKFWXONRE-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.62
Rot. Bonds5

About 3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid

3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 136958460) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID136958460
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCOc1c(N2CCN(CCC(=O)O)CC2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O4/c1-20-10-11(13-8-14-12(10)19)16-6-4-15(5-7-16)3-2-9(17)18/h8H,2-7H2,1H3,(H,17,18)(H,13,14,19)
InChIKeyQESMZGKFWXONRE-UHFFFAOYSA-N
XLogP-0.62
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 136958460) is 3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is COc1c(N2CCN(CCC(=O)O)CC2)nc[nH]c1=O.
What is the InChIKey of 3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is QESMZGKFWXONRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-20-10-11(13-8-14-12(10)19)16-6-4-15(5-7-16)3-2-9(17)18/h8H,2-7H2,1H3,(H,17,18)(H,13,14,19).
What are the key properties of 3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 136958460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).