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

C15H13N3O3 — CID 53369783

IUPAC3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccnc2)c(NCc2ccco2)c1=O
InChIInChI=1S/C15H13N3O3/c19-14-12(17-8-10-3-1-5-16-7-10)13(15(14)20)18-9-11-4-2-6-21-11/h1-7,17-18H,8-9H2
InChIKeyNQZVMDKSCYONNX-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.49
Rot. Bonds6

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

3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53369783) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53369783
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccnc2)c(NCc2ccco2)c1=O
InChIInChI=1S/C15H13N3O3/c19-14-12(17-8-10-3-1-5-16-7-10)13(15(14)20)18-9-11-4-2-6-21-11/h1-7,17-18H,8-9H2
InChIKeyNQZVMDKSCYONNX-UHFFFAOYSA-N
XLogP1.49
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-2-pyridin-3-ylethanamine
CID 60894639
2-(furan-2-ylmethylamino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109303262
3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 53368502
3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53370205
N-(pyridin-3-ylmethyl)acridin-9-amine;hydrochloride
CID 18558676
CID 89056181
CID 89056181
2,6-dichloro-N-(pyridin-3-ylmethyl)aniline
CID 913968
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369125
3-(furan-2-ylmethoxy)-N-(pyridin-3-ylmethyl)propan-1-amine
CID 28681171
N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 1087305
3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 71964875

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53369783) is 3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2cccnc2)c(NCc2ccco2)c1=O.
What is the InChIKey of 3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is NQZVMDKSCYONNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-14-12(17-8-10-3-1-5-16-7-10)13(15(14)20)18-9-11-4-2-6-21-11/h1-7,17-18H,8-9H2.
What are the key properties of 3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 283.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53369783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).