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

C19H15ClF5N5O — CID 118678224

IUPAC(4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc3c(cc2F)CN=C(c2ccc(Cl)cn2)N3)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C19H15ClF5N5O/c20-10-1-2-13(27-7-10)16-28-6-9-3-12(22)11(4-14(9)29-16)18(8-21)5-15(19(23,24)25)31-17(26)30-18/h1-4,7,15H,5-6,8H2,(H2,26,30)(H,28,29)/t15-,18+/m0/s1
InChIKeyFGHHPSLSNCBVTJ-MAUKXSAKSA-N
MW459.81 g/mol
LogP4.08
Rot. Bonds3

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

(4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 118678224) has the molecular formula C19H15ClF5N5O and a molecular weight of 459.81 g/mol. Its IUPAC name is (4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID118678224
Molecular FormulaC19H15ClF5N5O
Molecular Weight459.81 g/mol
Exact Mass459.09
IUPAC Name(4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc3c(cc2F)CN=C(c2ccc(Cl)cn2)N3)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C19H15ClF5N5O/c20-10-1-2-13(27-7-10)16-28-6-9-3-12(22)11(4-14(9)29-16)18(8-21)5-15(19(23,24)25)31-17(26)30-18/h1-4,7,15H,5-6,8H2,(H2,26,30)(H,28,29)/t15-,18+/m0/s1
InChIKeyFGHHPSLSNCBVTJ-MAUKXSAKSA-N
XLogP4.08
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.81
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-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-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 118678224) is (4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc3c(cc2F)CN=C(c2ccc(Cl)cn2)N3)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is FGHHPSLSNCBVTJ-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H15ClF5N5O/c20-10-1-2-13(27-7-10)16-28-6-9-3-12(22)11(4-14(9)29-16)18(8-21)5-15(19(23,24)25)31-17(26)30-18/h1-4,7,15H,5-6,8H2,(H2,26,30)(H,28,29)/t15-,18+/m0/s1.
What are the key properties of (4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 459.81 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 118678224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).