4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one

C17H21FN6O2 — CID 155941261

IUPAC4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one
SMILESCCc1nc(N2CC3CN(C(=O)c4ccn(C)n4)CC3C2)[nH]c(=O)c1F
InChIInChI=1S/C17H21FN6O2/c1-3-12-14(18)15(25)20-17(19-12)24-8-10-6-23(7-11(10)9-24)16(26)13-4-5-22(2)21-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20,25)
InChIKeyYSLYBUFPQYACSJ-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.41
Rot. Bonds3

About 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one

4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one (PubChem CID 155941261) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one
PubChem CID155941261
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one
SMILESCCc1nc(N2CC3CN(C(=O)c4ccn(C)n4)CC3C2)[nH]c(=O)c1F
InChIInChI=1S/C17H21FN6O2/c1-3-12-14(18)15(25)20-17(19-12)24-8-10-6-23(7-11(10)9-24)16(26)13-4-5-22(2)21-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20,25)
InChIKeyYSLYBUFPQYACSJ-UHFFFAOYSA-N
XLogP0.41
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one (CID 155941261) is 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one is CCc1nc(N2CC3CN(C(=O)c4ccn(C)n4)CC3C2)[nH]c(=O)c1F.
What is the InChIKey of 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one?
The InChIKey is YSLYBUFPQYACSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O2/c1-3-12-14(18)15(25)20-17(19-12)24-8-10-6-23(7-11(10)9-24)16(26)13-4-5-22(2)21-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20,25).
What are the key properties of 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one?
4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one has a molecular weight of 360.39 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-2-[5-(1-methylpyrazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 155941261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).