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

C18H21F3N4O3S — CID 171695865

IUPAC(4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-12-3-4-13(22-12)9-19-10-14-15(11-19)21-8-7-20(14)16-17-5-2-6-18-16;3-2(4,5)1(6)7/h2-6,14-15H,7-11H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyCFJVELFNAYLFCU-LIOBNPLQSA-N
MW430.45 g/mol
LogP2.57
Rot. Bonds3

About (4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 171695865) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is (4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID171695865
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name(4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-12-3-4-13(22-12)9-19-10-14-15(11-19)21-8-7-20(14)16-17-5-2-6-18-16;3-2(4,5)1(6)7/h2-6,14-15H,7-11H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyCFJVELFNAYLFCU-LIOBNPLQSA-N
XLogP2.57
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 125192146
(4aR,7aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022981
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693317
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171697002
(4aR,7aR)-4-(cyclopropylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 155824593
5-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171690003
(4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155826350
(4aR,7aS)-4-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171692536
[(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 98895919
(2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155826966
(2R,3aR,6aR)-N,1-dimethyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155863505
3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835384

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 171695865) is (4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-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 CFJVELFNAYLFCU-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H20N4OS.C2HF3O2/c1-12-3-4-13(22-12)9-19-10-14-15(11-19)21-8-7-20(14)16-17-5-2-6-18-16;3-2(4,5)1(6)7/h2-6,14-15H,7-11H2,1H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-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 430.45 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-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 171695865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).