(4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H26FN4O3+ — CID 7202306

IUPAC(4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@H](c2ccccc2F)C2=C1CN(CC[NH+]1CCOCC1)C2=O
InChIInChI=1S/C21H25FN4O3/c1-2-7-26-17-14-25(9-8-24-10-12-29-13-11-24)20(27)18(17)19(23-21(26)28)15-5-3-4-6-16(15)22/h2-6,19H,1,7-14H2,(H,23,28)/p+1/t19-/m1/s1
InChIKeyUWAIQEVFQFQKKL-LJQANCHMSA-O
MW401.46 g/mol
LogP0.09
Rot. Bonds6

About (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7202306) has the molecular formula C21H26FN4O3+ and a molecular weight of 401.46 g/mol. Its IUPAC name is (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7202306
Molecular FormulaC21H26FN4O3+
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@H](c2ccccc2F)C2=C1CN(CC[NH+]1CCOCC1)C2=O
InChIInChI=1S/C21H25FN4O3/c1-2-7-26-17-14-25(9-8-24-10-12-29-13-11-24)20(27)18(17)19(23-21(26)28)15-5-3-4-6-16(15)22/h2-6,19H,1,7-14H2,(H,23,28)/p+1/t19-/m1/s1
InChIKeyUWAIQEVFQFQKKL-LJQANCHMSA-O
XLogP0.09
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

(4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7271515
2-[(4R)-4-(2-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethyl-dimethylazanium
CID 7205679
4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42790573
4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42790571
(4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7201662
4-(4-methoxyphenyl)-6-(2-morpholin-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42790547
6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3248321
4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42818680
(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
6-(2-methylpropyl)-4-phenyl-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24712350
(4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7232057
(4S)-4-(2,3-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ium-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7482298

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7202306) is (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@H](c2ccccc2F)C2=C1CN(CC[NH+]1CCOCC1)C2=O.
What is the InChIKey of (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is UWAIQEVFQFQKKL-LJQANCHMSA-O. The full InChI is InChI=1S/C21H25FN4O3/c1-2-7-26-17-14-25(9-8-24-10-12-29-13-11-24)20(27)18(17)19(23-21(26)28)15-5-3-4-6-16(15)22/h2-6,19H,1,7-14H2,(H,23,28)/p+1/t19-/m1/s1.
What are the key properties of (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 401.46 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-fluorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7202306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).