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

C16H16FN3O2 — CID 4618597

IUPAC6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(C1CC1)C2=O
InChIInChI=1S/C16H16FN3O2/c1-19-12-8-20(11-6-7-11)15(21)13(12)14(18-16(19)22)9-2-4-10(17)5-3-9/h2-5,11,14H,6-8H2,1H3,(H,18,22)
InChIKeyCLMXAZYDOKEGAX-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.78
Rot. Bonds2

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

6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4618597) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID4618597
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(C1CC1)C2=O
InChIInChI=1S/C16H16FN3O2/c1-19-12-8-20(11-6-7-11)15(21)13(12)14(18-16(19)22)9-2-4-10(17)5-3-9/h2-5,11,14H,6-8H2,1H3,(H,18,22)
InChIKeyCLMXAZYDOKEGAX-UHFFFAOYSA-N
XLogP1.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4618597) is 6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(C1CC1)C2=O.
What is the InChIKey of 6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is CLMXAZYDOKEGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-19-12-8-20(11-6-7-11)15(21)13(12)14(18-16(19)22)9-2-4-10(17)5-3-9/h2-5,11,14H,6-8H2,1H3,(H,18,22).
What are the key properties of 6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 301.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4618597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).