2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

C23H27N7O — CID 174487244

IUPAC2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILES[H]/N=C(\CCC)c1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1
InChIInChI=1S/C23H27N7O/c1-3-4-18(24)16-5-7-17(8-6-16)21-14-30(12-11-26-21)23-28-20(13-22(31)29(23)2)19-9-10-25-15-27-19/h5-10,13,15,21,24,26H,3-4,11-12,14H2,1-2H3/b24-18+
InChIKeyYOWDFQDUKHMODL-HKOYGPOVSA-N
MW417.52 g/mol
LogP2.56
Rot. Bonds6

About 2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 174487244) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID174487244
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILES[H]/N=C(\CCC)c1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1
InChIInChI=1S/C23H27N7O/c1-3-4-18(24)16-5-7-17(8-6-16)21-14-30(12-11-26-21)23-28-20(13-22(31)29(23)2)19-9-10-25-15-27-19/h5-10,13,15,21,24,26H,3-4,11-12,14H2,1-2H3/b24-18+
InChIKeyYOWDFQDUKHMODL-HKOYGPOVSA-N
XLogP2.56
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (CID 174487244) is 2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is [H]/N=C(\CCC)c1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1.
What is the InChIKey of 2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is YOWDFQDUKHMODL-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H27N7O/c1-3-4-18(24)16-5-7-17(8-6-16)21-14-30(12-11-26-21)23-28-20(13-22(31)29(23)2)19-9-10-25-15-27-19/h5-10,13,15,21,24,26H,3-4,11-12,14H2,1-2H3/b24-18+.
What are the key properties of 2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 417.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 174487244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).