3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione

C11H11N3O2 — CID 134333721

IUPAC3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCc2ccncc2)c(=O)c1=O
InChIInChI=1S/C11H11N3O2/c1-12-8-9(11(16)10(8)15)14-6-7-2-4-13-5-3-7/h2-5,12,14H,6H2,1H3
InChIKeyIUSFFLKPJDTVSU-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.33
Rot. Bonds4

About 3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione

3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 134333721) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID134333721
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCc2ccncc2)c(=O)c1=O
InChIInChI=1S/C11H11N3O2/c1-12-8-9(11(16)10(8)15)14-6-7-2-4-13-5-3-7/h2-5,12,14H,6H2,1H3
InChIKeyIUSFFLKPJDTVSU-UHFFFAOYSA-N
XLogP0.33
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369414
3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53368407
3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369379
3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369285
2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide
CID 53371065
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232982
3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132425
2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione
CID 142659019
3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132428
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
1-methyl-3-[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744357

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 134333721) is 3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is CNc1c(NCc2ccncc2)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is IUSFFLKPJDTVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-12-8-9(11(16)10(8)15)14-6-7-2-4-13-5-3-7/h2-5,12,14H,6H2,1H3.
What are the key properties of 3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 217.23 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134333721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).