3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one

C26H21N7O2 — CID 131964866

IUPAC3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(Cc5ccccc5)c4c3)ncnc21
InChIInChI=1S/C26H21N7O2/c1-3-32-24(19-12-27-16(2)28-13-19)31-23-22(29-15-30-25(23)32)18-9-10-21-20(11-18)33(26(34)35-21)14-17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3
InChIKeyUUWIVMFBZDUUMF-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.23
Rot. Bonds5

About 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one

3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one (PubChem CID 131964866) has the molecular formula C26H21N7O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one
PubChem CID131964866
Molecular FormulaC26H21N7O2
Molecular Weight463.50 g/mol
Exact Mass463.18
IUPAC Name3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(Cc5ccccc5)c4c3)ncnc21
InChIInChI=1S/C26H21N7O2/c1-3-32-24(19-12-27-16(2)28-13-19)31-23-22(29-15-30-25(23)32)18-9-10-21-20(11-18)33(26(34)35-21)14-17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3
InChIKeyUUWIVMFBZDUUMF-UHFFFAOYSA-N
XLogP4.23
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one (CID 131964866) is 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(Cc5ccccc5)c4c3)ncnc21.
What is the InChIKey of 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one?
The InChIKey is UUWIVMFBZDUUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O2/c1-3-32-24(19-12-27-16(2)28-13-19)31-23-22(29-15-30-25(23)32)18-9-10-21-20(11-18)33(26(34)35-21)14-17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3.
What are the key properties of 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one?
3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one has a molecular weight of 463.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 131964866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).