3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione

C13H14ClN3O2 — CID 10564660

IUPAC3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2cccnc2Cl)c(=O)c1=O
InChIInChI=1S/C13H14ClN3O2/c1-13(2,3)17-9-8(10(18)11(9)19)16-7-5-4-6-15-12(7)14/h4-6,16-17H,1-3H3
InChIKeyFZGATMQUHOEIFX-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.29
Rot. Bonds3

About 3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione

3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 10564660) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID10564660
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2cccnc2Cl)c(=O)c1=O
InChIInChI=1S/C13H14ClN3O2/c1-13(2,3)17-9-8(10(18)11(9)19)16-7-5-4-6-15-12(7)14/h4-6,16-17H,1-3H3
InChIKeyFZGATMQUHOEIFX-UHFFFAOYSA-N
XLogP2.29
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione (CID 10564660) is 3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(Nc2cccnc2Cl)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is FZGATMQUHOEIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-13(2,3)17-9-8(10(18)11(9)19)16-7-5-4-6-15-12(7)14/h4-6,16-17H,1-3H3.
What are the key properties of 3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 279.73 g/mol, XLogP of 2.29, 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-[(2-chloro-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10564660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).