3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

C22H18N6O2S — CID 10296327

IUPAC3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCOc1cccc2nc(CSc3ncnc4nc[nH]c34)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C22H18N6O2S/c1-30-16-9-5-8-15-18(16)22(29)28(10-14-6-3-2-4-7-14)17(27-15)11-31-21-19-20(24-12-23-19)25-13-26-21/h2-9,12-13H,10-11H2,1H3,(H,23,24,25,26)
InChIKeyBNXFTDGQFXVLIY-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.41
Rot. Bonds6

About 3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 10296327) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID10296327
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCOc1cccc2nc(CSc3ncnc4nc[nH]c34)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C22H18N6O2S/c1-30-16-9-5-8-15-18(16)22(29)28(10-14-6-3-2-4-7-14)17(27-15)11-31-21-19-20(24-12-23-19)25-13-26-21/h2-9,12-13H,10-11H2,1H3,(H,23,24,25,26)
InChIKeyBNXFTDGQFXVLIY-UHFFFAOYSA-N
XLogP3.41
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 10296327) is 3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is COc1cccc2nc(CSc3ncnc4nc[nH]c34)n(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is BNXFTDGQFXVLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-30-16-9-5-8-15-18(16)22(29)28(10-14-6-3-2-4-7-14)17(27-15)11-31-21-19-20(24-12-23-19)25-13-26-21/h2-9,12-13H,10-11H2,1H3,(H,23,24,25,26).
What are the key properties of 3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 430.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 10296327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).