4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one

C19H27N5O2 — CID 110115252

IUPAC4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCOCC(Cc3ccncn3)C2)n1
InChIInChI=1S/C19H27N5O2/c1-15-10-16(2)24(22-15)7-3-4-19(25)23-8-9-26-13-17(12-23)11-18-5-6-20-14-21-18/h5-6,10,14,17H,3-4,7-9,11-13H2,1-2H3
InChIKeyMXOJQTXBORPHAN-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.79
Rot. Bonds6

About 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one

4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one (PubChem CID 110115252) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one
PubChem CID110115252
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCOCC(Cc3ccncn3)C2)n1
InChIInChI=1S/C19H27N5O2/c1-15-10-16(2)24(22-15)7-3-4-19(25)23-8-9-26-13-17(12-23)11-18-5-6-20-14-21-18/h5-6,10,14,17H,3-4,7-9,11-13H2,1-2H3
InChIKeyMXOJQTXBORPHAN-UHFFFAOYSA-N
XLogP1.79
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one (CID 110115252) is 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one is Cc1cc(C)n(CCCC(=O)N2CCOCC(Cc3ccncn3)C2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one?
The InChIKey is MXOJQTXBORPHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-15-10-16(2)24(22-15)7-3-4-19(25)23-8-9-26-13-17(12-23)11-18-5-6-20-14-21-18/h5-6,10,14,17H,3-4,7-9,11-13H2,1-2H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one?
4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one has a molecular weight of 357.46 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one is sourced from PubChem (CID 110115252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).