2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole

C16H23N5O — CID 74239265

IUPAC2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
SMILESCC(C)c1nc(CN2CCCN(c3ncccn3)CC2)co1
InChIInChI=1S/C16H23N5O/c1-13(2)15-19-14(12-22-15)11-20-7-4-8-21(10-9-20)16-17-5-3-6-18-16/h3,5-6,12-13H,4,7-11H2,1-2H3
InChIKeyABPSUXYSVZOJAU-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.30
Rot. Bonds4

About 2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole

2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole (PubChem CID 74239265) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
PubChem CID74239265
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
SMILESCC(C)c1nc(CN2CCCN(c3ncccn3)CC2)co1
InChIInChI=1S/C16H23N5O/c1-13(2)15-19-14(12-22-15)11-20-7-4-8-21(10-9-20)16-17-5-3-6-18-16/h3,5-6,12-13H,4,7-11H2,1-2H3
InChIKeyABPSUXYSVZOJAU-UHFFFAOYSA-N
XLogP2.30
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
The IUPAC name of 2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole (CID 74239265) is 2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole.
What is the SMILES notation for 2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
The canonical SMILES for 2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole is CC(C)c1nc(CN2CCCN(c3ncccn3)CC2)co1.
What is the InChIKey of 2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
The InChIKey is ABPSUXYSVZOJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-13(2)15-19-14(12-22-15)11-20-7-4-8-21(10-9-20)16-17-5-3-6-18-16/h3,5-6,12-13H,4,7-11H2,1-2H3.
What are the key properties of 2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole has a molecular weight of 301.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole is sourced from PubChem (CID 74239265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).