3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid

C12H16N4O5 — CID 43522055

IUPAC3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C12H16N4O5/c17-9-7-8(13-12(21)14-9)11(20)16-5-3-15(4-6-16)2-1-10(18)19/h7H,1-6H2,(H,18,19)(H2,13,14,17,21)
InChIKeyCNJHZCQWCNIPLG-UHFFFAOYSA-N
MW296.28 g/mol
LogP-1.70
Rot. Bonds4

About 3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid

3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 43522055) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID43522055
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C12H16N4O5/c17-9-7-8(13-12(21)14-9)11(20)16-5-3-15(4-6-16)2-1-10(18)19/h7H,1-6H2,(H,18,19)(H2,13,14,17,21)
InChIKeyCNJHZCQWCNIPLG-UHFFFAOYSA-N
XLogP-1.70
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid (CID 43522055) is 3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is CNJHZCQWCNIPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c17-9-7-8(13-12(21)14-9)11(20)16-5-3-15(4-6-16)2-1-10(18)19/h7H,1-6H2,(H,18,19)(H2,13,14,17,21).
What are the key properties of 3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid?
3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 296.28 g/mol, XLogP of -1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).