3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione

C15H16N4O2 — CID 175979319

IUPAC3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESC#CCn1cnc(C=c2[nH]c(=O)c(=C)[nH]c2=O)c1C(C)C
InChIInChI=1S/C15H16N4O2/c1-5-6-19-8-16-11(13(19)9(2)3)7-12-15(21)17-10(4)14(20)18-12/h1,7-9H,4,6H2,2-3H3,(H,17,21)(H,18,20)
InChIKeyMWEXIBSTAADBDY-UHFFFAOYSA-N
MW284.32 g/mol
LogP-0.74
Rot. Bonds3

About 3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione

3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 175979319) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID175979319
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESC#CCn1cnc(C=c2[nH]c(=O)c(=C)[nH]c2=O)c1C(C)C
InChIInChI=1S/C15H16N4O2/c1-5-6-19-8-16-11(13(19)9(2)3)7-12-15(21)17-10(4)14(20)18-12/h1,7-9H,4,6H2,2-3H3,(H,17,21)(H,18,20)
InChIKeyMWEXIBSTAADBDY-UHFFFAOYSA-N
XLogP-0.74
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of 3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione (CID 175979319) is 3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione is C#CCn1cnc(C=c2[nH]c(=O)c(=C)[nH]c2=O)c1C(C)C.
What is the InChIKey of 3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is MWEXIBSTAADBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-5-6-19-8-16-11(13(19)9(2)3)7-12-15(21)17-10(4)14(20)18-12/h1,7-9H,4,6H2,2-3H3,(H,17,21)(H,18,20).
What are the key properties of 3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione?
3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 284.32 g/mol, XLogP of -0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-6-[(5-propan-2-yl-1-prop-2-ynylimidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 175979319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).