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

C19H22F6N6O5 — CID 127022871

IUPAC(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O.2C2HF3O2/c1-19-8-12(7-18-19)9-20-10-13-14(11-20)22-6-5-21(13)15-16-3-2-4-17-15;2*3-2(4,5)1(6)7/h2-4,7-8,13-14H,5-6,9-11H2,1H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyKBPAKBSBWXXBLP-BQFBZIMZSA-N
MW528.41 g/mol
LogP1.57
Rot. Bonds3

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

(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022871) has the molecular formula C19H22F6N6O5 and a molecular weight of 528.41 g/mol. Its IUPAC name is (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022871
Molecular FormulaC19H22F6N6O5
Molecular Weight528.41 g/mol
Exact Mass528.16
IUPAC Name(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O.2C2HF3O2/c1-19-8-12(7-18-19)9-20-10-13-14(11-20)22-6-5-21(13)15-16-3-2-4-17-15;2*3-2(4,5)1(6)7/h2-4,7-8,13-14H,5-6,9-11H2,1H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyKBPAKBSBWXXBLP-BQFBZIMZSA-N
XLogP1.57
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127022871) is (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KBPAKBSBWXXBLP-BQFBZIMZSA-N. The full InChI is InChI=1S/C15H20N6O.2C2HF3O2/c1-19-8-12(7-18-19)9-20-10-13-14(11-20)22-6-5-21(13)15-16-3-2-4-17-15;2*3-2(4,5)1(6)7/h2-4,7-8,13-14H,5-6,9-11H2,1H3;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).