(4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

C15H19F3N4O5S — CID 155837627

IUPAC(4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C13H18N4O3S.C2HF3O2/c18-21(19,10-2-3-10)16-8-11-12(9-16)20-7-6-17(11)13-14-4-1-5-15-13;3-2(4,5)1(6)7/h1,4-5,10-12H,2-3,6-9H2;(H,6,7)/t11-,12+;/m1./s1
InChIKeyOSBLAXJHTCYREY-LYCTWNKOSA-N
MW424.40 g/mol
LogP0.49
Rot. Bonds3

About (4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155837627) has the molecular formula C15H19F3N4O5S and a molecular weight of 424.40 g/mol. Its IUPAC name is (4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155837627
Molecular FormulaC15H19F3N4O5S
Molecular Weight424.40 g/mol
Exact Mass424.10
IUPAC Name(4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C13H18N4O3S.C2HF3O2/c18-21(19,10-2-3-10)16-8-11-12(9-16)20-7-6-17(11)13-14-4-1-5-15-13;3-2(4,5)1(6)7/h1,4-5,10-12H,2-3,6-9H2;(H,6,7)/t11-,12+;/m1./s1
InChIKeyOSBLAXJHTCYREY-LYCTWNKOSA-N
XLogP0.49
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155837627) is (4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is OSBLAXJHTCYREY-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H18N4O3S.C2HF3O2/c18-21(19,10-2-3-10)16-8-11-12(9-16)20-7-6-17(11)13-14-4-1-5-15-13;3-2(4,5)1(6)7/h1,4-5,10-12H,2-3,6-9H2;(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of (4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 424.40 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).