3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one

C18H26N6O — CID 71984354

IUPAC3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)c1nccn1CCC(=O)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C18H26N6O/c1-15(2)17-19-8-12-23(17)11-5-16(25)22-9-4-10-24(14-13-22)18-20-6-3-7-21-18/h3,6-8,12,15H,4-5,9-11,13-14H2,1-2H3
InChIKeyYSQHKJCDGSWOKU-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.93
Rot. Bonds5

About 3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one

3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 71984354) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID71984354
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)c1nccn1CCC(=O)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C18H26N6O/c1-15(2)17-19-8-12-23(17)11-5-16(25)22-9-4-10-24(14-13-22)18-20-6-3-7-21-18/h3,6-8,12,15H,4-5,9-11,13-14H2,1-2H3
InChIKeyYSQHKJCDGSWOKU-UHFFFAOYSA-N
XLogP1.93
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one (CID 71984354) is 3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one is CC(C)c1nccn1CCC(=O)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of 3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is YSQHKJCDGSWOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-15(2)17-19-8-12-23(17)11-5-16(25)22-9-4-10-24(14-13-22)18-20-6-3-7-21-18/h3,6-8,12,15H,4-5,9-11,13-14H2,1-2H3.
What are the key properties of 3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 342.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylimidazol-1-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 71984354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).