3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C18H17N3O2 — CID 25205919

IUPAC3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1C
InChIInChI=1S/C18H17N3O2/c1-11-3-4-13(9-12(11)2)10-20-15-16(18(23)17(15)22)21-14-5-7-19-8-6-14/h3-9,20H,10H2,1-2H3,(H,19,21)
InChIKeySOVYWBOZOBVFLP-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.65
Rot. Bonds5

About 3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 25205919) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID25205919
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1C
InChIInChI=1S/C18H17N3O2/c1-11-3-4-13(9-12(11)2)10-20-15-16(18(23)17(15)22)21-14-5-7-19-8-6-14/h3-9,20H,10H2,1-2H3,(H,19,21)
InChIKeySOVYWBOZOBVFLP-UHFFFAOYSA-N
XLogP2.65
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.65
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-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
3-(4-tert-butylphenyl)-N-4-pyridinylacrylamide
CID 898426
3,4-dimethyl-N-[2-oxo-2-(pyridin-4-ylamino)ethyl]benzamide
CID 18109248
2-{[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobut-1-en-1-yl]amino}-2-phenylacetamide
CID 25206064
2,4-dimethyl-N-pyridin-4-ylbenzamide
CID 925388
2,5-dimethyl-N-4-pyridinylbenzamide
CID 925460
3-(Tert-butylamino)-4-(isoquinolin-5-ylamino)cyclobut-3-ene-1,2-dione
CID 9817633
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 9881974
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10612310
3-(Tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 15473468
3-(Tert-butylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 15473469
3-{[1-(4-Fluorophenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205591

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 25205919) is 3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is SOVYWBOZOBVFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-3-4-13(9-12(11)2)10-20-15-16(18(23)17(15)22)21-14-5-7-19-8-6-14/h3-9,20H,10H2,1-2H3,(H,19,21).
What are the key properties of 3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 307.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25205919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).