(4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C20H18F5N5O — CID 145003277

IUPAC(4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCc1ccc(C2=NCc3cc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)cc3N2)nc1
InChIInChI=1S/C20H18F5N5O/c1-10-2-3-14(27-7-10)17-28-8-11-4-13(22)12(5-15(11)29-17)19(9-21)6-16(20(23,24)25)31-18(26)30-19/h2-5,7,16H,6,8-9H2,1H3,(H2,26,30)(H,28,29)/t16-,19+/m0/s1
InChIKeyFWZVPHUORZDOHC-QFBILLFUSA-N
MW439.39 g/mol
LogP3.73
Rot. Bonds3

About (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 145003277) has the molecular formula C20H18F5N5O and a molecular weight of 439.39 g/mol. Its IUPAC name is (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID145003277
Molecular FormulaC20H18F5N5O
Molecular Weight439.39 g/mol
Exact Mass439.14
IUPAC Name(4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCc1ccc(C2=NCc3cc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)cc3N2)nc1
InChIInChI=1S/C20H18F5N5O/c1-10-2-3-14(27-7-10)17-28-8-11-4-13(22)12(5-15(11)29-17)19(9-21)6-16(20(23,24)25)31-18(26)30-19/h2-5,7,16H,6,8-9H2,1H3,(H2,26,30)(H,28,29)/t16-,19+/m0/s1
InChIKeyFWZVPHUORZDOHC-QFBILLFUSA-N
XLogP3.73
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 145003277) is (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is Cc1ccc(C2=NCc3cc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)cc3N2)nc1.
What is the InChIKey of (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is FWZVPHUORZDOHC-QFBILLFUSA-N. The full InChI is InChI=1S/C20H18F5N5O/c1-10-2-3-14(27-7-10)17-28-8-11-4-13(22)12(5-15(11)29-17)19(9-21)6-16(20(23,24)25)31-18(26)30-19/h2-5,7,16H,6,8-9H2,1H3,(H2,26,30)(H,28,29)/t16-,19+/m0/s1.
What are the key properties of (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 439.39 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 145003277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).