(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C17H20FN3O2 — CID 40813711

IUPAC(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCC(C)CCN1CC2=C(C1=O)[C@@H](c1cccc(F)c1)NC(=O)N2
InChIInChI=1S/C17H20FN3O2/c1-10(2)6-7-21-9-13-14(16(21)22)15(20-17(23)19-13)11-4-3-5-12(18)8-11/h3-5,8,10,15H,6-7,9H2,1-2H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyXWPULYNYOPXMPS-OAHLLOKOSA-N
MW317.36 g/mol
LogP2.32
Rot. Bonds4

About (4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 40813711) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is (4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID40813711
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCC(C)CCN1CC2=C(C1=O)[C@@H](c1cccc(F)c1)NC(=O)N2
InChIInChI=1S/C17H20FN3O2/c1-10(2)6-7-21-9-13-14(16(21)22)15(20-17(23)19-13)11-4-3-5-12(18)8-11/h3-5,8,10,15H,6-7,9H2,1-2H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyXWPULYNYOPXMPS-OAHLLOKOSA-N
XLogP2.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 40813711) is (4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CC(C)CCN1CC2=C(C1=O)[C@@H](c1cccc(F)c1)NC(=O)N2.
What is the InChIKey of (4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is XWPULYNYOPXMPS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-10(2)6-7-21-9-13-14(16(21)22)15(20-17(23)19-13)11-4-3-5-12(18)8-11/h3-5,8,10,15H,6-7,9H2,1-2H3,(H2,19,20,23)/t15-/m1/s1.
What are the key properties of (4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 317.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 40813711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).