5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione

C13H16N6O2 — CID 67378799

IUPAC5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione
SMILESCN1CCN(c2nccc(C=C3NC(=O)NC3=O)n2)CC1
InChIInChI=1S/C13H16N6O2/c1-18-4-6-19(7-5-18)12-14-3-2-9(15-12)8-10-11(20)17-13(21)16-10/h2-3,8H,4-7H2,1H3,(H2,16,17,20,21)
InChIKeyYXJPDERQANDWQE-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.59
Rot. Bonds2

About 5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione

5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 67378799) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione
PubChem CID67378799
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione
SMILESCN1CCN(c2nccc(C=C3NC(=O)NC3=O)n2)CC1
InChIInChI=1S/C13H16N6O2/c1-18-4-6-19(7-5-18)12-14-3-2-9(15-12)8-10-11(20)17-13(21)16-10/h2-3,8H,4-7H2,1H3,(H2,16,17,20,21)
InChIKeyYXJPDERQANDWQE-UHFFFAOYSA-N
XLogP-0.59
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of 5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione (CID 67378799) is 5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for 5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione is CN1CCN(c2nccc(C=C3NC(=O)NC3=O)n2)CC1.
What is the InChIKey of 5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is YXJPDERQANDWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-18-4-6-19(7-5-18)12-14-3-2-9(15-12)8-10-11(20)17-13(21)16-10/h2-3,8H,4-7H2,1H3,(H2,16,17,20,21).
What are the key properties of 5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione?
5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 288.31 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 67378799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).