3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

C12H13N5O2 — CID 134069476

IUPAC3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCN(c3ncccn3)CC2)c(=O)c1=O
InChIInChI=1S/C12H13N5O2/c13-8-9(11(19)10(8)18)16-4-6-17(7-5-16)12-14-2-1-3-15-12/h1-3H,4-7,13H2
InChIKeyNAKYKOJMAZOYTC-UHFFFAOYSA-N
MW259.27 g/mol
LogP-1.02
Rot. Bonds2

About 3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 134069476) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID134069476
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCN(c3ncccn3)CC2)c(=O)c1=O
InChIInChI=1S/C12H13N5O2/c13-8-9(11(19)10(8)18)16-4-6-17(7-5-16)12-14-2-1-3-15-12/h1-3H,4-7,13H2
InChIKeyNAKYKOJMAZOYTC-UHFFFAOYSA-N
XLogP-1.02
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762
3-(4-pyrimidin-2-ylpiperazin-1-yl)cyclopent-2-en-1-one
CID 104787652
4-pyrimidin-2-ylpiperazine-1-sulfonic acid
CID 142758234
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
[3-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 107105483
2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-1-ylpyridin-4-amine
CID 10358975
2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine;dihydrochloride
CID 46736988
3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,5-thiadiazole
CID 154883389
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
(3-amino-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 104740881
2-chloro-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridin-4-amine
CID 104918719

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 134069476) is 3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is Nc1c(N2CCN(c3ncccn3)CC2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is NAKYKOJMAZOYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-8-9(11(19)10(8)18)16-4-6-17(7-5-16)12-14-2-1-3-15-12/h1-3H,4-7,13H2.
What are the key properties of 3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 259.27 g/mol, XLogP of -1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134069476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).