5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C20H25F2N3O3S — CID 138696353

IUPAC5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(NCC3CCOCC3)c(F)c(F)c12
InChIInChI=1S/C20H25F2N3O3S/c21-18-15(23-10-12-1-5-27-6-2-12)9-14-17(19(18)22)20(26)25-16(24-14)11-29-13-3-7-28-8-4-13/h9,12-13,23H,1-8,10-11H2,(H,24,25,26)
InChIKeyWPTPWGFCJREUCD-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.45
Rot. Bonds6

About 5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696353) has the molecular formula C20H25F2N3O3S and a molecular weight of 425.50 g/mol. Its IUPAC name is 5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696353
Molecular FormulaC20H25F2N3O3S
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Name5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(NCC3CCOCC3)c(F)c(F)c12
InChIInChI=1S/C20H25F2N3O3S/c21-18-15(23-10-12-1-5-27-6-2-12)9-14-17(19(18)22)20(26)25-16(24-14)11-29-13-3-7-28-8-4-13/h9,12-13,23H,1-8,10-11H2,(H,24,25,26)
InChIKeyWPTPWGFCJREUCD-UHFFFAOYSA-N
XLogP3.45
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696353) is 5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(NCC3CCOCC3)c(F)c(F)c12.
What is the InChIKey of 5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is WPTPWGFCJREUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3S/c21-18-15(23-10-12-1-5-27-6-2-12)9-14-17(19(18)22)20(26)25-16(24-14)11-29-13-3-7-28-8-4-13/h9,12-13,23H,1-8,10-11H2,(H,24,25,26).
What are the key properties of 5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 425.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).