7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine

C12H14N4O — CID 50955434

IUPAC7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCc1nc2c(N3C[C@H]4CC[C@H]3C4)ncnc2o1
InChIInChI=1S/C12H14N4O/c1-7-15-10-11(13-6-14-12(10)17-7)16-5-8-2-3-9(16)4-8/h6,8-9H,2-5H2,1H3/t8-,9-/m0/s1
InChIKeyKHTMGGAFSRLNKX-IUCAKERBSA-N
MW230.27 g/mol
LogP1.91
Rot. Bonds1

About 7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine

7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine (PubChem CID 50955434) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine
PubChem CID50955434
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCc1nc2c(N3C[C@H]4CC[C@H]3C4)ncnc2o1
InChIInChI=1S/C12H14N4O/c1-7-15-10-11(13-6-14-12(10)17-7)16-5-8-2-3-9(16)4-8/h6,8-9H,2-5H2,1H3/t8-,9-/m0/s1
InChIKeyKHTMGGAFSRLNKX-IUCAKERBSA-N
XLogP1.91
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine (CID 50955434) is 7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine is Cc1nc2c(N3C[C@H]4CC[C@H]3C4)ncnc2o1.
What is the InChIKey of 7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine?
The InChIKey is KHTMGGAFSRLNKX-IUCAKERBSA-N. The full InChI is InChI=1S/C12H14N4O/c1-7-15-10-11(13-6-14-12(10)17-7)16-5-8-2-3-9(16)4-8/h6,8-9H,2-5H2,1H3/t8-,9-/m0/s1.
What are the key properties of 7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine?
7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine has a molecular weight of 230.27 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 50955434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).