4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C14H14BrN5O2 — CID 136694285

IUPAC4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN1CCN(c2nc(-c3ccc(Br)o3)c(C#N)c(=O)[nH]2)CC1
InChIInChI=1S/C14H14BrN5O2/c1-19-4-6-20(7-5-19)14-17-12(9(8-16)13(21)18-14)10-2-3-11(15)22-10/h2-3H,4-7H2,1H3,(H,17,18,21)
InChIKeyAXIDSMKYQFRNCA-UHFFFAOYSA-N
MW364.20 g/mol
LogP1.42
Rot. Bonds2

About 4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 136694285) has the molecular formula C14H14BrN5O2 and a molecular weight of 364.20 g/mol. Its IUPAC name is 4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID136694285
Molecular FormulaC14H14BrN5O2
Molecular Weight364.20 g/mol
Exact Mass363.03
IUPAC Name4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN1CCN(c2nc(-c3ccc(Br)o3)c(C#N)c(=O)[nH]2)CC1
InChIInChI=1S/C14H14BrN5O2/c1-19-4-6-20(7-5-19)14-17-12(9(8-16)13(21)18-14)10-2-3-11(15)22-10/h2-3H,4-7H2,1H3,(H,17,18,21)
InChIKeyAXIDSMKYQFRNCA-UHFFFAOYSA-N
XLogP1.42
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 136694285) is 4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is CN1CCN(c2nc(-c3ccc(Br)o3)c(C#N)c(=O)[nH]2)CC1.
What is the InChIKey of 4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is AXIDSMKYQFRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O2/c1-19-4-6-20(7-5-19)14-17-12(9(8-16)13(21)18-14)10-2-3-11(15)22-10/h2-3H,4-7H2,1H3,(H,17,18,21).
What are the key properties of 4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 364.20 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 136694285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).