5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine

C12H10N8O — CID 66910367

IUPAC5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2cccc3c2OC3)c(-c2nn[nH]n2)n1
InChIInChI=1S/C12H10N8O/c13-10-7(6-3-1-2-5-4-21-9(5)6)8(15-12(14)16-10)11-17-19-20-18-11/h1-3H,4H2,(H4,13,14,15,16)(H,17,18,19,20)
InChIKeyJOWKQMPAVFSVJO-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.38
Rot. Bonds2

About 5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine

5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 66910367) has the molecular formula C12H10N8O and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine
PubChem CID66910367
Molecular FormulaC12H10N8O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2cccc3c2OC3)c(-c2nn[nH]n2)n1
InChIInChI=1S/C12H10N8O/c13-10-7(6-3-1-2-5-4-21-9(5)6)8(15-12(14)16-10)11-17-19-20-18-11/h1-3H,4H2,(H4,13,14,15,16)(H,17,18,19,20)
InChIKeyJOWKQMPAVFSVJO-UHFFFAOYSA-N
XLogP0.38
TPSA141.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine (CID 66910367) is 5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine is Nc1nc(N)c(-c2cccc3c2OC3)c(-c2nn[nH]n2)n1.
What is the InChIKey of 5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is JOWKQMPAVFSVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N8O/c13-10-7(6-3-1-2-5-4-21-9(5)6)8(15-12(14)16-10)11-17-19-20-18-11/h1-3H,4H2,(H4,13,14,15,16)(H,17,18,19,20).
What are the key properties of 5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine?
5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 282.27 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 66910367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).