(4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C19H21F3N4O2 — CID 7249483

About (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7249483) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 7249483
• Molecular Formula: C19H21F3N4O2
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.16
• IUPAC Name: (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CN1C(=O)N[C@@H](c2cc(F)c(F)cc2F)C2=C1CN(CCN1CCCC1)C2=O
• InChI: InChI=1S/C19H21F3N4O2/c1-24-15-10-26(7-6-25-4-2-3-5-25)18(27)16(15)17(23-19(24)28)11-8-13(21)14(22)9-12(11)20/h8-9,17H,2-7,10H2,1H3,(H,23,28)/t17-/m0/s1
• InChIKey: SGTUNVASIYGIFH-KRWDZBQOSA-N
• XLogP: 1.99
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.40
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7249483) is (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)N[C@@H](c2cc(F)c(F)cc2F)C2=C1CN(CCN1CCCC1)C2=O.

What is the InChIKey of (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is SGTUNVASIYGIFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-24-15-10-26(7-6-25-4-2-3-5-25)18(27)16(15)17(23-19(24)28)11-8-13(21)14(22)9-12(11)20/h8-9,17H,2-7,10H2,1H3,(H,23,28)/t17-/m0/s1.

What are the key properties of (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 394.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7249483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).