1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one

C18H26N6O — CID 70703947

IUPAC1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(-n3cnc(C)c3C)nc(C)n2)CC1
InChIInChI=1S/C18H26N6O/c1-5-6-18(25)23-9-7-22(8-10-23)16-11-17(21-15(4)20-16)24-12-19-13(2)14(24)3/h11-12H,5-10H2,1-4H3
InChIKeyCPHKUPDSEOARLT-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.04
Rot. Bonds4

About 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one

1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 70703947) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID70703947
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(-n3cnc(C)c3C)nc(C)n2)CC1
InChIInChI=1S/C18H26N6O/c1-5-6-18(25)23-9-7-22(8-10-23)16-11-17(21-15(4)20-16)24-12-19-13(2)14(24)3/h11-12H,5-10H2,1-4H3
InChIKeyCPHKUPDSEOARLT-UHFFFAOYSA-N
XLogP2.04
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 70703947) is 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2cc(-n3cnc(C)c3C)nc(C)n2)CC1.
What is the InChIKey of 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is CPHKUPDSEOARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-5-6-18(25)23-9-7-22(8-10-23)16-11-17(21-15(4)20-16)24-12-19-13(2)14(24)3/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one?
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 342.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 70703947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).