(4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C23H25F3N4O4 — CID 93135465

IUPAC(4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C)C(=O)N1CCOCC1)C2=O
InChIInChI=1S/C23H25F3N4O4/c1-3-8-29-17-13-30(14(2)20(31)28-9-11-34-12-10-28)21(32)18(17)19(27-22(29)33)15-6-4-5-7-16(15)23(24,25)26/h3-7,14,19H,1,8-13H2,2H3,(H,27,33)/t14-,19-/m0/s1
InChIKeyGPLKLZISTVODOA-LIRRHRJNSA-N
MW478.47 g/mol
LogP2.30
Rot. Bonds5

About (4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93135465) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is (4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID93135465
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name(4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C)C(=O)N1CCOCC1)C2=O
InChIInChI=1S/C23H25F3N4O4/c1-3-8-29-17-13-30(14(2)20(31)28-9-11-34-12-10-28)21(32)18(17)19(27-22(29)33)15-6-4-5-7-16(15)23(24,25)26/h3-7,14,19H,1,8-13H2,2H3,(H,27,33)/t14-,19-/m0/s1
InChIKeyGPLKLZISTVODOA-LIRRHRJNSA-N
XLogP2.30
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93135465) is (4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C)C(=O)N1CCOCC1)C2=O.
What is the InChIKey of (4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is GPLKLZISTVODOA-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c1-3-8-29-17-13-30(14(2)20(31)28-9-11-34-12-10-28)21(32)18(17)19(27-22(29)33)15-6-4-5-7-16(15)23(24,25)26/h3-7,14,19H,1,8-13H2,2H3,(H,27,33)/t14-,19-/m0/s1.
What are the key properties of (4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 478.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93135465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).