5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole

C18H18ClN5O — CID 45102743

IUPAC5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C)c(C2=NOC(Cn3cnc4c(Cl)ncnc43)C2)c(C)c1
InChIInChI=1S/C18H18ClN5O/c1-10-4-11(2)15(12(3)5-10)14-6-13(25-23-14)7-24-9-22-16-17(19)20-8-21-18(16)24/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeySEQZTAPOGKQIKO-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.60
Rot. Bonds3

About 5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole

5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 45102743) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID45102743
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C)c(C2=NOC(Cn3cnc4c(Cl)ncnc43)C2)c(C)c1
InChIInChI=1S/C18H18ClN5O/c1-10-4-11(2)15(12(3)5-10)14-6-13(25-23-14)7-24-9-22-16-17(19)20-8-21-18(16)24/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeySEQZTAPOGKQIKO-UHFFFAOYSA-N
XLogP3.60
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole (CID 45102743) is 5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole is Cc1cc(C)c(C2=NOC(Cn3cnc4c(Cl)ncnc43)C2)c(C)c1.
What is the InChIKey of 5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is SEQZTAPOGKQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-10-4-11(2)15(12(3)5-10)14-6-13(25-23-14)7-24-9-22-16-17(19)20-8-21-18(16)24/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of 5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 355.83 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 45102743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).