3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

C20H16N6OS — CID 121381799

IUPAC3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1C1=CC=CCC1
InChIInChI=1S/C20H16N6OS/c27-20-14-8-4-5-9-15(14)25-16(26(20)13-6-2-1-3-7-13)10-28-19-17-18(22-11-21-17)23-12-24-19/h1-2,4-6,8-9,11-12H,3,7,10H2,(H,21,22,23,24)
InChIKeyUPPHQPNVTYPTKC-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.55
Rot. Bonds4

About 3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 121381799) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID121381799
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1C1=CC=CCC1
InChIInChI=1S/C20H16N6OS/c27-20-14-8-4-5-9-15(14)25-16(26(20)13-6-2-1-3-7-13)10-28-19-17-18(22-11-21-17)23-12-24-19/h1-2,4-6,8-9,11-12H,3,7,10H2,(H,21,22,23,24)
InChIKeyUPPHQPNVTYPTKC-UHFFFAOYSA-N
XLogP3.55
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 121381799) is 3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1C1=CC=CCC1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is UPPHQPNVTYPTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c27-20-14-8-4-5-9-15(14)25-16(26(20)13-6-2-1-3-7-13)10-28-19-17-18(22-11-21-17)23-12-24-19/h1-2,4-6,8-9,11-12H,3,7,10H2,(H,21,22,23,24).
What are the key properties of 3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 388.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 121381799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).