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

C16H19F3N4O3 — CID 155861564

IUPAC(3aR,6aS)-2-(cyclopropylmethyl)-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(CC3CC3)C[C@H]2CN1c1cncnc1
InChIInChI=1S/C14H18N4O.C2HF3O2/c19-14-13-8-17(5-10-1-2-10)6-11(13)7-18(14)12-3-15-9-16-4-12;3-2(4,5)1(6)7/h3-4,9-11,13H,1-2,5-8H2;(H,6,7)/t11-,13-;/m0./s1
InChIKeyUIAGIDGVYUJWRY-JZKFLRDJSA-N
MW372.35 g/mol
LogP1.41
Rot. Bonds3

About (3aR,6aS)-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155861564) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is (3aR,6aS)-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155861564
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Name(3aR,6aS)-2-(cyclopropylmethyl)-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(CC3CC3)C[C@H]2CN1c1cncnc1
InChIInChI=1S/C14H18N4O.C2HF3O2/c19-14-13-8-17(5-10-1-2-10)6-11(13)7-18(14)12-3-15-9-16-4-12;3-2(4,5)1(6)7/h3-4,9-11,13H,1-2,5-8H2;(H,6,7)/t11-,13-;/m0./s1
InChIKeyUIAGIDGVYUJWRY-JZKFLRDJSA-N
XLogP1.41
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155861564) is (3aR,6aS)-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC3CC3)C[C@H]2CN1c1cncnc1.
What is the InChIKey of (3aR,6aS)-2-(cyclopropylmethyl)-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 UIAGIDGVYUJWRY-JZKFLRDJSA-N. The full InChI is InChI=1S/C14H18N4O.C2HF3O2/c19-14-13-8-17(5-10-1-2-10)6-11(13)7-18(14)12-3-15-9-16-4-12;3-2(4,5)1(6)7/h3-4,9-11,13H,1-2,5-8H2;(H,6,7)/t11-,13-;/m0./s1.
What are the key properties of (3aR,6aS)-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 372.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(cyclopropylmethyl)-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 155861564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).