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

C14H15N3O3 — CID 25205594

IUPAC3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC2CCCO2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C14H15N3O3/c18-13-11(16-8-10-2-1-7-20-10)12(14(13)19)17-9-3-5-15-6-4-9/h3-6,10,16H,1-2,7-8H2,(H,15,17)
InChIKeyBKQNUPWAZYPLTO-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.01
Rot. Bonds5

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

3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 25205594) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID25205594
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC2CCCO2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C14H15N3O3/c18-13-11(16-8-10-2-1-7-20-10)12(14(13)19)17-9-3-5-15-6-4-9/h3-6,10,16H,1-2,7-8H2,(H,15,17)
InChIKeyBKQNUPWAZYPLTO-UHFFFAOYSA-N
XLogP1.01
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.01
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-[[(2R)-oxolan-2-yl]methyl]-N'-pyridin-4-yloxamide
CID 41453086
3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione
CID 92686737
3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 20921711
N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 82834072
4-N-(oxolan-2-ylmethyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112886786
4-N-(oxolan-2-ylmethyl)-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112857212
N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 95111490
4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893
2-(oxolan-2-ylmethylamino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109252524
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione
CID 142494192
oxolan-2-ylmethyl pyridine-4-carboxylate
CID 533036

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 25205594) is 3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCC2CCCO2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BKQNUPWAZYPLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13-11(16-8-10-2-1-7-20-10)12(14(13)19)17-9-3-5-15-6-4-9/h3-6,10,16H,1-2,7-8H2,(H,15,17).
What are the key properties of 3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 273.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25205594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).