6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one

C12H17N3O2 — CID 136772798

IUPAC6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one
SMILESCCCc1noc2nc(C(C)(C)C)[nH]c(=O)c12
InChIInChI=1S/C12H17N3O2/c1-5-6-7-8-9(16)13-11(12(2,3)4)14-10(8)17-15-7/h5-6H2,1-4H3,(H,13,14,16)
InChIKeyIBTRPAAUDUTAEI-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.16
Rot. Bonds2

About 6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one

6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one (PubChem CID 136772798) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one
PubChem CID136772798
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one
SMILESCCCc1noc2nc(C(C)(C)C)[nH]c(=O)c12
InChIInChI=1S/C12H17N3O2/c1-5-6-7-8-9(16)13-11(12(2,3)4)14-10(8)17-15-7/h5-6H2,1-4H3,(H,13,14,16)
InChIKeyIBTRPAAUDUTAEI-UHFFFAOYSA-N
XLogP2.16
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one (CID 136772798) is 6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one is CCCc1noc2nc(C(C)(C)C)[nH]c(=O)c12.
What is the InChIKey of 6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IBTRPAAUDUTAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-5-6-7-8-9(16)13-11(12(2,3)4)14-10(8)17-15-7/h5-6H2,1-4H3,(H,13,14,16).
What are the key properties of 6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one has a molecular weight of 235.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-propyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136772798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).