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

C16H14N4O2 — CID 87660171

IUPAC3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccncc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C16H14N4O2/c21-15-13(19-10-3-11-1-6-17-7-2-11)14(16(15)22)20-12-4-8-18-9-5-12/h1-2,4-9,19H,3,10H2,(H,18,20)
InChIKeyZUTUPRSWJDPHPC-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.47
Rot. Bonds6

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

3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87660171) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
PubChem CID87660171
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccncc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C16H14N4O2/c21-15-13(19-10-3-11-1-6-17-7-2-11)14(16(15)22)20-12-4-8-18-9-5-12/h1-2,4-9,19H,3,10H2,(H,18,20)
InChIKeyZUTUPRSWJDPHPC-UHFFFAOYSA-N
XLogP1.47
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.47
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

3-[2-(4-iodophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659932
3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87660002
3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 87660164
N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
CID 87660609
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369379
3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 170609356
8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide
CID 134458970
3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132425
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 11646798
3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87658273
3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132428

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione (CID 87660171) is 3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCc2ccncc2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZUTUPRSWJDPHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-15-13(19-10-3-11-1-6-17-7-2-11)14(16(15)22)20-12-4-8-18-9-5-12/h1-2,4-9,19H,3,10H2,(H,18,20).
What are the key properties of 3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione?
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 294.31 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87660171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).