5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C20H27FN4O2S — CID 138696339

IUPAC5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCNCC2)nc2cc(NCC3CCOCC3)cc(F)c12
InChIInChI=1S/C20H27FN4O2S/c21-16-9-14(23-11-13-3-7-27-8-4-13)10-17-19(16)20(26)25-18(24-17)12-28-15-1-5-22-6-2-15/h9-10,13,15,22-23H,1-8,11-12H2,(H,24,25,26)
InChIKeyBATZSNOQNABPGB-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.89
Rot. Bonds6

About 5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one

5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696339) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696339
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCNCC2)nc2cc(NCC3CCOCC3)cc(F)c12
InChIInChI=1S/C20H27FN4O2S/c21-16-9-14(23-11-13-3-7-27-8-4-13)10-17-19(16)20(26)25-18(24-17)12-28-15-1-5-22-6-2-15/h9-10,13,15,22-23H,1-8,11-12H2,(H,24,25,26)
InChIKeyBATZSNOQNABPGB-UHFFFAOYSA-N
XLogP2.89
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696339) is 5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCNCC2)nc2cc(NCC3CCOCC3)cc(F)c12.
What is the InChIKey of 5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is BATZSNOQNABPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c21-16-9-14(23-11-13-3-7-27-8-4-13)10-17-19(16)20(26)25-18(24-17)12-28-15-1-5-22-6-2-15/h9-10,13,15,22-23H,1-8,11-12H2,(H,24,25,26).
What are the key properties of 5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 406.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).