3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine

C11H12N6O — CID 138740633

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(C)noc2C)c2nc[nH]c12
InChIInChI=1S/C11H12N6O/c1-6-8(7(2)18-16-6)3-17-5-15-10(12)9-11(17)14-4-13-9/h4-5,12H,3H2,1-2H3,(H,13,14)/b12-10-
InChIKeyUHRROTQRFBDHCU-BENRWUELSA-N
MW244.26 g/mol
LogP0.89
Rot. Bonds2

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine (PubChem CID 138740633) has the molecular formula C11H12N6O and a molecular weight of 244.26 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine
PubChem CID138740633
Molecular FormulaC11H12N6O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(C)noc2C)c2nc[nH]c12
InChIInChI=1S/C11H12N6O/c1-6-8(7(2)18-16-6)3-17-5-15-10(12)9-11(17)14-4-13-9/h4-5,12H,3H2,1-2H3,(H,13,14)/b12-10-
InChIKeyUHRROTQRFBDHCU-BENRWUELSA-N
XLogP0.89
TPSA96.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine (CID 138740633) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(C)noc2C)c2nc[nH]c12.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine?
The InChIKey is UHRROTQRFBDHCU-BENRWUELSA-N. The full InChI is InChI=1S/C11H12N6O/c1-6-8(7(2)18-16-6)3-17-5-15-10(12)9-11(17)14-4-13-9/h4-5,12H,3H2,1-2H3,(H,13,14)/b12-10-.
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine has a molecular weight of 244.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 138740633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).