4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C14H14FN3O2 — CID 42790577

IUPAC4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2C
InChIInChI=1S/C14H14FN3O2/c1-17-7-10-11(13(17)19)12(16-14(20)18(10)2)8-5-3-4-6-9(8)15/h3-6,12H,7H2,1-2H3,(H,16,20)
InChIKeyFYMSEXVXWKTKGA-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.25
Rot. Bonds1

About 4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42790577) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42790577
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2C
InChIInChI=1S/C14H14FN3O2/c1-17-7-10-11(13(17)19)12(16-14(20)18(10)2)8-5-3-4-6-9(8)15/h3-6,12H,7H2,1-2H3,(H,16,20)
InChIKeyFYMSEXVXWKTKGA-UHFFFAOYSA-N
XLogP1.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42790577) is 4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2C.
What is the InChIKey of 4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is FYMSEXVXWKTKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-17-7-10-11(13(17)19)12(16-14(20)18(10)2)8-5-3-4-6-9(8)15/h3-6,12H,7H2,1-2H3,(H,16,20).
What are the key properties of 4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 275.28 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42790577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).