1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione

C16H14N6O3 — CID 2815891

IUPAC1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2nnc(-c3ccccc3)o2)n(C)c1=O
InChIInChI=1S/C16H14N6O3/c1-20-13-12(15(23)21(2)16(20)24)22(9-17-13)8-11-18-19-14(25-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyNRHYHNWITCEESW-UHFFFAOYSA-N
MW338.33 g/mol
LogP0.53
Rot. Bonds3

About 1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione

1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione (PubChem CID 2815891) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
PubChem CID2815891
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2nnc(-c3ccccc3)o2)n(C)c1=O
InChIInChI=1S/C16H14N6O3/c1-20-13-12(15(23)21(2)16(20)24)22(9-17-13)8-11-18-19-14(25-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyNRHYHNWITCEESW-UHFFFAOYSA-N
XLogP0.53
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione (CID 2815891) is 1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2nnc(-c3ccccc3)o2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is NRHYHNWITCEESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3/c1-20-13-12(15(23)21(2)16(20)24)22(9-17-13)8-11-18-19-14(25-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?
1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 338.33 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 2815891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).