2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid

C14H22N4O2 — CID 67870640

IUPAC2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
SMILESCCC(CCN1CCN(c2ncccn2)CC1)C(=O)O
InChIInChI=1S/C14H22N4O2/c1-2-12(13(19)20)4-7-17-8-10-18(11-9-17)14-15-5-3-6-16-14/h3,5-6,12H,2,4,7-11H2,1H3,(H,19,20)
InChIKeyHIJBCZAYTYZKQN-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.10
Rot. Bonds6

About 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid

2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid (PubChem CID 67870640) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
PubChem CID67870640
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
SMILESCCC(CCN1CCN(c2ncccn2)CC1)C(=O)O
InChIInChI=1S/C14H22N4O2/c1-2-12(13(19)20)4-7-17-8-10-18(11-9-17)14-15-5-3-6-16-14/h3,5-6,12H,2,4,7-11H2,1H3,(H,19,20)
InChIKeyHIJBCZAYTYZKQN-UHFFFAOYSA-N
XLogP1.10
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
The IUPAC name of 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid (CID 67870640) is 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid is CCC(CCN1CCN(c2ncccn2)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
The InChIKey is HIJBCZAYTYZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-12(13(19)20)4-7-17-8-10-18(11-9-17)14-15-5-3-6-16-14/h3,5-6,12H,2,4,7-11H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid has a molecular weight of 278.36 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 67870640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).