(1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid

C17H22N4O3 — CID 167786580

IUPAC(1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid
SMILESCC(C)c1ccnc(N2CCN(C(=O)[C@@H]3C=C[C@@H]3C(=O)O)CC2)n1
InChIInChI=1S/C17H22N4O3/c1-11(2)14-5-6-18-17(19-14)21-9-7-20(8-10-21)15(22)12-3-4-13(12)16(23)24/h3-6,11-13H,7-10H2,1-2H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyFGWKRFMHDIJYLQ-OLZOCXBDSA-N
MW330.39 g/mol
LogP1.14
Rot. Bonds4

About (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid

(1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid (PubChem CID 167786580) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid
PubChem CID167786580
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid
SMILESCC(C)c1ccnc(N2CCN(C(=O)[C@@H]3C=C[C@@H]3C(=O)O)CC2)n1
InChIInChI=1S/C17H22N4O3/c1-11(2)14-5-6-18-17(19-14)21-9-7-20(8-10-21)15(22)12-3-4-13(12)16(23)24/h3-6,11-13H,7-10H2,1-2H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyFGWKRFMHDIJYLQ-OLZOCXBDSA-N
XLogP1.14
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid with MolForge

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Related Compounds

[(2S)-oxolan-2-yl]-[4-(4-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 126783230
(4-phenyl-1,3-thiazol-2-yl)-[4-(4-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 126767111
2-(4-cyclobutylpiperazin-1-yl)-4-propan-2-ylpyrimidine
CID 170175295
2-(2-morpholin-4-ylpyrimidin-4-yl)propanoic acid
CID 83897522
N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 99823436
ethane;2-(3-methylpyrrolidin-1-yl)-4-propan-2-ylpyrimidine
CID 170581392
2-(3-methylpiperazin-1-yl)-4-propan-2-ylpyrimidine
CID 123528373
2-[4-(4-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-amine
CID 136531944
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 47340436
[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 95321382
1-[4-(4-ethylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 138460359
1-(4-propan-2-ylpyrimidin-2-yl)piperidin-3-amine
CID 83838028

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid (CID 167786580) is (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid is CC(C)c1ccnc(N2CCN(C(=O)[C@@H]3C=C[C@@H]3C(=O)O)CC2)n1.
What is the InChIKey of (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid?
The InChIKey is FGWKRFMHDIJYLQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11(2)14-5-6-18-17(19-14)21-9-7-20(8-10-21)15(22)12-3-4-13(12)16(23)24/h3-6,11-13H,7-10H2,1-2H3,(H,23,24)/t12-,13+/m1/s1.
What are the key properties of (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid?
(1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 167786580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).