3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C14H17N3O3 — CID 53370072

IUPAC3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(CO)Nc1c(NCc2ccccn2)c(=O)c1=O
InChIInChI=1S/C14H17N3O3/c1-14(2,8-18)17-11-10(12(19)13(11)20)16-7-9-5-3-4-6-15-9/h3-6,16-18H,7-8H2,1-2H3
InChIKeyQCIJIDDJAWUJJL-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.47
Rot. Bonds6

About 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53370072) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53370072
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(CO)Nc1c(NCc2ccccn2)c(=O)c1=O
InChIInChI=1S/C14H17N3O3/c1-14(2,8-18)17-11-10(12(19)13(11)20)16-7-9-5-3-4-6-15-9/h3-6,16-18H,7-8H2,1-2H3
InChIKeyQCIJIDDJAWUJJL-UHFFFAOYSA-N
XLogP0.47
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53370072) is 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is CC(C)(CO)Nc1c(NCc2ccccn2)c(=O)c1=O.
What is the InChIKey of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is QCIJIDDJAWUJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,8-18)17-11-10(12(19)13(11)20)16-7-9-5-3-4-6-15-9/h3-6,16-18H,7-8H2,1-2H3.
What are the key properties of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 275.31 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53370072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).