2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid

C14H20N4O2 — CID 77101970

IUPAC2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCN(c2ncccn2)CC1)C(=O)O
InChIInChI=1S/C14H20N4O2/c1-2-12(13(19)20)4-7-17-8-10-18(11-9-17)14-15-5-3-6-16-14/h3-6H,2,7-11H2,1H3,(H,19,20)
InChIKeyRCHSYTFFZFHRBE-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.02
Rot. Bonds5

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

2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid (PubChem CID 77101970) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid
PubChem CID77101970
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCN(c2ncccn2)CC1)C(=O)O
InChIInChI=1S/C14H20N4O2/c1-2-12(13(19)20)4-7-17-8-10-18(11-9-17)14-15-5-3-6-16-14/h3-6H,2,7-11H2,1H3,(H,19,20)
InChIKeyRCHSYTFFZFHRBE-UHFFFAOYSA-N
XLogP1.02
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Isopropyl-3-methyl-2-(4-pyrimidin-2-yl-piperazine-1-carbonyl)-2H-isoxazol-5-one
CID 44337521
1-Methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one
CID 53517027
4-Pyrimidin-2-yl-piperazin-1-ium fumarate
CID 139086695
1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 142476102
(Z)-but-2-enedioic acid;2-piperazin-1-ylpyrimidine
CID 12200481
4-(4-Pyrimidin-2-ylpiperazin-1-yl)butanoic acid
CID 14392357
1-Pyrimidin-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 21904730
3-[4-(Pyrimidin-2-yl)piperazin-1-yl]propanoic acid
CID 22337270
1-Pyrimidin-2-yl-1,2,3,6-tetrahydro-pyridin-4-carboxylic acid methyl ester
CID 57420153
4-(4-Pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride
CID 67870710
4-(4-Pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride
CID 67870866
(E)-but-2-enedioic acid;2-piperazin-1-ylpyrimidine
CID 70464363

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid (CID 77101970) is 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid is CCC(=CCN1CCN(c2ncccn2)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid?
The InChIKey is RCHSYTFFZFHRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-2-12(13(19)20)4-7-17-8-10-18(11-9-17)14-15-5-3-6-16-14/h3-6H,2,7-11H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid?
2-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.02, 5 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)but-2-enoic acid is sourced from PubChem (CID 77101970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).