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

C19H24FN4O2+ — CID 7205679

IUPAC2-[(4R)-4-(2-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethyl-dimethylazanium
SMILESC=CCN1C(=O)N[C@@H](c2ccccc2F)C2=C1CN(CC[NH+](C)C)C2=O
InChIInChI=1S/C19H23FN4O2/c1-4-9-24-15-12-23(11-10-22(2)3)18(25)16(15)17(21-19(24)26)13-7-5-6-8-14(13)20/h4-8,17H,1,9-12H2,2-3H3,(H,21,26)/p+1/t17-/m0/s1
InChIKeyYWBUCYSUKXTBOS-KRWDZBQOSA-O
MW359.43 g/mol
LogP0.32
Rot. Bonds6

About 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

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 (PubChem CID 7205679) has the molecular formula C19H24FN4O2+ and a molecular weight of 359.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4R)-4-(2-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethyl-dimethylazanium
PubChem CID7205679
Molecular FormulaC19H24FN4O2+
Molecular Weight359.43 g/mol
Exact Mass359.19
IUPAC Name2-[(4R)-4-(2-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethyl-dimethylazanium
SMILESC=CCN1C(=O)N[C@@H](c2ccccc2F)C2=C1CN(CC[NH+](C)C)C2=O
InChIInChI=1S/C19H23FN4O2/c1-4-9-24-15-12-23(11-10-22(2)3)18(25)16(15)17(21-19(24)26)13-7-5-6-8-14(13)20/h4-8,17H,1,9-12H2,2-3H3,(H,21,26)/p+1/t17-/m0/s1
InChIKeyYWBUCYSUKXTBOS-KRWDZBQOSA-O
XLogP0.32
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1C(=O)N[C@@H](c2ccccc2F)C2=C1CN(CC[NH+](C)C)C2=O.
What is the InChIKey of 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?
The InChIKey is YWBUCYSUKXTBOS-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H23FN4O2/c1-4-9-24-15-12-23(11-10-22(2)3)18(25)16(15)17(21-19(24)26)13-7-5-6-8-14(13)20/h4-8,17H,1,9-12H2,2-3H3,(H,21,26)/p+1/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 359.43 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7205679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).