3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid

C14H22N4O3 — CID 136958458

IUPAC3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)c1nc(N2CCN(CCC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H22N4O3/c1-10(2)14-15-11(9-12(19)16-14)18-7-5-17(6-8-18)4-3-13(20)21/h9-10H,3-8H2,1-2H3,(H,20,21)(H,15,16,19)
InChIKeyUSFHJCKPPPTGHD-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.49
Rot. Bonds5

About 3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid

3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 136958458) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID136958458
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)c1nc(N2CCN(CCC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H22N4O3/c1-10(2)14-15-11(9-12(19)16-14)18-7-5-17(6-8-18)4-3-13(20)21/h9-10H,3-8H2,1-2H3,(H,20,21)(H,15,16,19)
InChIKeyUSFHJCKPPPTGHD-UHFFFAOYSA-N
XLogP0.49
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 136958458) is 3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is CC(C)c1nc(N2CCN(CCC(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is USFHJCKPPPTGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(2)14-15-11(9-12(19)16-14)18-7-5-17(6-8-18)4-3-13(20)21/h9-10H,3-8H2,1-2H3,(H,20,21)(H,15,16,19).
What are the key properties of 3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 294.36 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 136958458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).