3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C15H19N3O2 — CID 10612310

IUPAC3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C15H19N3O2/c1-9(15(2,3)4)17-11-12(14(20)13(11)19)18-10-5-7-16-8-6-10/h5-9,17H,1-4H3,(H,16,18)/t9-/m1/s1
InChIKeyIQNOGQGSOHNMCL-SECBINFHSA-N
MW273.34 g/mol
LogP2.27
Rot. Bonds4

About 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 10612310) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID10612310
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C15H19N3O2/c1-9(15(2,3)4)17-11-12(14(20)13(11)19)18-10-5-7-16-8-6-10/h5-9,17H,1-4H3,(H,16,18)/t9-/m1/s1
InChIKeyIQNOGQGSOHNMCL-SECBINFHSA-N
XLogP2.27
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
4-(2,2,2-Trimethylacetamido)pyridine
CID 427059
(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
5,5-Dimethyl-3-[(3-pyridinylmethyl)amino]-2-cyclohexen-1-one
CID 2837108
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 9881974
3-(Tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10490577
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-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10635986
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
N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide
CID 22413670

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 10612310) is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is IQNOGQGSOHNMCL-SECBINFHSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9(15(2,3)4)17-11-12(14(20)13(11)19)18-10-5-7-16-8-6-10/h5-9,17H,1-4H3,(H,16,18)/t9-/m1/s1.
What are the key properties of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 273.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10612310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).