(5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine

C17H16F2N4O — CID 54761223

IUPAC(5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESNC1=N[C@@](c2cc(-c3cncnc3)ccc2F)(C2CC2)[C@H](F)OC1
InChIInChI=1S/C17H16F2N4O/c18-14-4-1-10(11-6-21-9-22-7-11)5-13(14)17(12-2-3-12)16(19)24-8-15(20)23-17/h1,4-7,9,12,16H,2-3,8H2,(H2,20,23)/t16-,17-/m1/s1
InChIKeyWHHBCPDJXWCNJO-IAGOWNOFSA-N
MW330.34 g/mol
LogP2.57
Rot. Bonds3

About (5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine

(5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 54761223) has the molecular formula C17H16F2N4O and a molecular weight of 330.34 g/mol. Its IUPAC name is (5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID54761223
Molecular FormulaC17H16F2N4O
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESNC1=N[C@@](c2cc(-c3cncnc3)ccc2F)(C2CC2)[C@H](F)OC1
InChIInChI=1S/C17H16F2N4O/c18-14-4-1-10(11-6-21-9-22-7-11)5-13(14)17(12-2-3-12)16(19)24-8-15(20)23-17/h1,4-7,9,12,16H,2-3,8H2,(H2,20,23)/t16-,17-/m1/s1
InChIKeyWHHBCPDJXWCNJO-IAGOWNOFSA-N
XLogP2.57
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine (CID 54761223) is (5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine is NC1=N[C@@](c2cc(-c3cncnc3)ccc2F)(C2CC2)[C@H](F)OC1.
What is the InChIKey of (5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is WHHBCPDJXWCNJO-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H16F2N4O/c18-14-4-1-10(11-6-21-9-22-7-11)5-13(14)17(12-2-3-12)16(19)24-8-15(20)23-17/h1,4-7,9,12,16H,2-3,8H2,(H2,20,23)/t16-,17-/m1/s1.
What are the key properties of (5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine?
(5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 330.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-cyclopropyl-6-fluoro-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 54761223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).