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

C13H15N3O2 — CID 10490577

IUPAC3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C13H15N3O2/c1-13(2,3)16-10-9(11(17)12(10)18)15-8-5-4-6-14-7-8/h4-7,15-16H,1-3H3
InChIKeyHUBMFFPWGMRRLW-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.63
Rot. Bonds3

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

3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 10490577) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID10490577
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C13H15N3O2/c1-13(2,3)16-10-9(11(17)12(10)18)15-8-5-4-6-14-7-8/h4-7,15-16H,1-3H3
InChIKeyHUBMFFPWGMRRLW-UHFFFAOYSA-N
XLogP1.63
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.63
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-Acetamidopyridine
CID 79978
N-phenyl-N'-pyridin-3-yloxamide
CID 1949535
Caerulomycin H
CID 53484026
N-(pyridin-3-yl)prop-2-enamide
CID 43616243
N-(tert-butyl)-N'-(3-pyridinyl)urea
CID 3547725
N-(4-methylpyridin-3-yl)acetamide
CID 20786326
2,2-dimethyl-N-(pyridin-3-yl)propanamide
CID 4655044
2-Methyl-n-(pyridin-3-yl)propanamide
CID 281701
N'-tert-butyl-N-(pyridin-2-ylmethyl)oxamide
CID 3114026
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 9881974
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10564182
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10612310

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione (CID 10490577) is 3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(Nc2cccnc2)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is HUBMFFPWGMRRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(2,3)16-10-9(11(17)12(10)18)15-8-5-4-6-14-7-8/h4-7,15-16H,1-3H3.
What are the key properties of 3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 245.28 g/mol, XLogP of 1.63, 3 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-3-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10490577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).