3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine

C16H20N6O2 — CID 72903849

IUPAC3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1nc(N2CCCOC(Cn3cccn3)C2)c2c(C)noc2n1
InChIInChI=1S/C16H20N6O2/c1-11-14-15(18-12(2)19-16(14)24-20-11)21-6-4-8-23-13(9-21)10-22-7-3-5-17-22/h3,5,7,13H,4,6,8-10H2,1-2H3
InChIKeyHPOVOFBUZDHANF-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.73
Rot. Bonds3

About 3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine

3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 72903849) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID72903849
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1nc(N2CCCOC(Cn3cccn3)C2)c2c(C)noc2n1
InChIInChI=1S/C16H20N6O2/c1-11-14-15(18-12(2)19-16(14)24-20-11)21-6-4-8-23-13(9-21)10-22-7-3-5-17-22/h3,5,7,13H,4,6,8-10H2,1-2H3
InChIKeyHPOVOFBUZDHANF-UHFFFAOYSA-N
XLogP1.73
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine (CID 72903849) is 3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine is Cc1nc(N2CCCOC(Cn3cccn3)C2)c2c(C)noc2n1.
What is the InChIKey of 3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is HPOVOFBUZDHANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-11-14-15(18-12(2)19-16(14)24-20-11)21-6-4-8-23-13(9-21)10-22-7-3-5-17-22/h3,5,7,13H,4,6,8-10H2,1-2H3.
What are the key properties of 3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 328.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 72903849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).