4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one

C27H23N7O2 — CID 131964864

IUPAC4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(Cc3ccccc3)OC(=O)N4)ncnc21
InChIInChI=1S/C27H23N7O2/c1-3-34-25(19-13-28-16(2)29-14-19)33-24-23(30-15-31-26(24)34)18-9-10-21-20(12-18)22(36-27(35)32-21)11-17-7-5-4-6-8-17/h4-10,12-15,22H,3,11H2,1-2H3,(H,32,35)
InChIKeyIVUADOUHZDFSIC-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.12
Rot. Bonds5

About 4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one

4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 131964864) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one
PubChem CID131964864
Molecular FormulaC27H23N7O2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC Name4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(Cc3ccccc3)OC(=O)N4)ncnc21
InChIInChI=1S/C27H23N7O2/c1-3-34-25(19-13-28-16(2)29-14-19)33-24-23(30-15-31-26(24)34)18-9-10-21-20(12-18)22(36-27(35)32-21)11-17-7-5-4-6-8-17/h4-10,12-15,22H,3,11H2,1-2H3,(H,32,35)
InChIKeyIVUADOUHZDFSIC-UHFFFAOYSA-N
XLogP5.12
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one?
The IUPAC name of 4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one (CID 131964864) is 4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one?
The canonical SMILES for 4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(Cc3ccccc3)OC(=O)N4)ncnc21.
What is the InChIKey of 4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one?
The InChIKey is IVUADOUHZDFSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2/c1-3-34-25(19-13-28-16(2)29-14-19)33-24-23(30-15-31-26(24)34)18-9-10-21-20(12-18)22(36-27(35)32-21)11-17-7-5-4-6-8-17/h4-10,12-15,22H,3,11H2,1-2H3,(H,32,35).
What are the key properties of 4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one?
4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 477.53 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 131964864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).