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

C14H17N3O2 — CID 15473468

IUPAC3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2ccncc2)c(=O)c1=O
InChIInChI=1S/C14H17N3O2/c1-14(2,3)17-11-10(12(18)13(11)19)16-8-9-4-6-15-7-5-9/h4-7,16-17H,8H2,1-3H3
InChIKeyJVUDRPCXOMXYBI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.50
Rot. Bonds4

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

3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 15473468) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID15473468
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2ccncc2)c(=O)c1=O
InChIInChI=1S/C14H17N3O2/c1-14(2,3)17-11-10(12(18)13(11)19)16-8-9-4-6-15-7-5-9/h4-7,16-17H,8H2,1-3H3
InChIKeyJVUDRPCXOMXYBI-UHFFFAOYSA-N
XLogP1.50
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Milrinone
CID 4197
Amrinone
CID 3698
Piroximone
CID 55263
3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
(1Z)-1-amino-4,4-dimethyl-1-(pyridin-4-yl)pent-1-en-3-one
CID 1909832
5,5-Dimethyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
CID 658329
N-(tert-butyl)isonicotinamide
CID 771530
5,5-Dimethyl-3-[(3-pyridinylmethyl)amino]-2-cyclohexen-1-one
CID 2837108
2,5-Bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23625038
2,5-Bis[6-[ethyl(pyridin-4-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23626289
3-amino-5-(3-methyl-4-pyridinyl)-1H-pyridin-2-one
CID 44303039
Caulibugulone A
CID 2595

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 15473468) is 3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(NCc2ccncc2)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is JVUDRPCXOMXYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)17-11-10(12(18)13(11)19)16-8-9-4-6-15-7-5-9/h4-7,16-17H,8H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 259.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15473468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).