(3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C16H15F3N6O3 — CID 155831957

IUPAC(3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1c1cncnc1
InChIInChI=1S/C14H14N6O.C2HF3O2/c21-13-12-8-19(14-17-2-1-3-18-14)6-10(12)7-20(13)11-4-15-9-16-5-11;3-2(4,5)1(6)7/h1-5,9-10,12H,6-8H2;(H,6,7)/t10-,12-;/m0./s1
InChIKeyFDISKKKIIDTFJH-JGAZGGJJSA-N
MW396.33 g/mol
LogP1.00
Rot. Bonds2

About (3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155831957) has the molecular formula C16H15F3N6O3 and a molecular weight of 396.33 g/mol. Its IUPAC name is (3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155831957
Molecular FormulaC16H15F3N6O3
Molecular Weight396.33 g/mol
Exact Mass396.12
IUPAC Name(3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1c1cncnc1
InChIInChI=1S/C14H14N6O.C2HF3O2/c21-13-12-8-19(14-17-2-1-3-18-14)6-10(12)7-20(13)11-4-15-9-16-5-11;3-2(4,5)1(6)7/h1-5,9-10,12H,6-8H2;(H,6,7)/t10-,12-;/m0./s1
InChIKeyFDISKKKIIDTFJH-JGAZGGJJSA-N
XLogP1.00
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155831957) is (3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1c1cncnc1.
What is the InChIKey of (3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is FDISKKKIIDTFJH-JGAZGGJJSA-N. The full InChI is InChI=1S/C14H14N6O.C2HF3O2/c21-13-12-8-19(14-17-2-1-3-18-14)6-10(12)7-20(13)11-4-15-9-16-5-11;3-2(4,5)1(6)7/h1-5,9-10,12H,6-8H2;(H,6,7)/t10-,12-;/m0./s1.
What are the key properties of (3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 396.33 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).