1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

C14H18N4O3 — CID 56867466

IUPAC1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESCC(C)=CC(=O)N1CCN(c2ncccn2)CC1C(=O)O
InChIInChI=1S/C14H18N4O3/c1-10(2)8-12(19)18-7-6-17(9-11(18)13(20)21)14-15-4-3-5-16-14/h3-5,8,11H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyPZJWPHLIEOEXJP-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.54
Rot. Bonds3

About 1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (PubChem CID 56867466) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
PubChem CID56867466
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESCC(C)=CC(=O)N1CCN(c2ncccn2)CC1C(=O)O
InChIInChI=1S/C14H18N4O3/c1-10(2)8-12(19)18-7-6-17(9-11(18)13(20)21)14-15-4-3-5-16-14/h3-5,8,11H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyPZJWPHLIEOEXJP-UHFFFAOYSA-N
XLogP0.54
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.54
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

N,N-Diethyl-2-(4-pyrimidin-2-yl-piperazin-1-yl)-acetamide
CID 651792
N,N,1-trimethyl-4-pyrimidin-2-ylpiperazine-2-carboxamide
CID 110257739
(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 129371698
4-(Tert-butoxycarbonyl)-1-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid
CID 60137985
2-[[2-[Methyl(pyrimidin-2-yl)amino]acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265440
(2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731985
(2R)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731986
1-Methyl-4-{[2-(propylamino)pyrimidin-5-YL]methyl}piperazine-2-carboxylic acid
CID 56708805
1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 56866095
2-(4-(Pyrimidin-2-yl)piperazin-1-yl)acetic acid hydrochloride
CID 17221248
(4-Pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 17221249
2-[4-(Pyrimidin-2-yl)piperazin-1-yl]propanoic acid
CID 20992085

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The IUPAC name of 1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (CID 56867466) is 1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is CC(C)=CC(=O)N1CCN(c2ncccn2)CC1C(=O)O.
What is the InChIKey of 1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The InChIKey is PZJWPHLIEOEXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10(2)8-12(19)18-7-6-17(9-11(18)13(20)21)14-15-4-3-5-16-14/h3-5,8,11H,6-7,9H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 56867466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).