4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C15H13F2N3O2 — CID 110273437

IUPAC4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1CC2=C(C1=O)C(c1ccc(F)c(F)c1)NC(=O)N2
InChIInChI=1S/C15H13F2N3O2/c1-2-5-20-7-11-12(14(20)21)13(19-15(22)18-11)8-3-4-9(16)10(17)6-8/h2-4,6,13H,1,5,7H2,(H2,18,19,22)
InChIKeyHKYXTOSUHYCPKI-UHFFFAOYSA-N
MW305.28 g/mol
LogP1.60
Rot. Bonds3

About 4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 110273437) has the molecular formula C15H13F2N3O2 and a molecular weight of 305.28 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID110273437
Molecular FormulaC15H13F2N3O2
Molecular Weight305.28 g/mol
Exact Mass305.10
IUPAC Name4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1CC2=C(C1=O)C(c1ccc(F)c(F)c1)NC(=O)N2
InChIInChI=1S/C15H13F2N3O2/c1-2-5-20-7-11-12(14(20)21)13(19-15(22)18-11)8-3-4-9(16)10(17)6-8/h2-4,6,13H,1,5,7H2,(H2,18,19,22)
InChIKeyHKYXTOSUHYCPKI-UHFFFAOYSA-N
XLogP1.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387699
(4R)-4-phenyl-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387685
(4R)-4-(4-chlorophenyl)-6-(2-hydroxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387700
4-(4-fluorophenyl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16676079
(4R)-4-(4-fluorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813751
4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955737
4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580737
(4R)-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547889
(4S)-4-(4-chlorophenyl)-6-(3-hydroxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854145
(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813711
(4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387708
6-(2-methylpropyl)-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 17460697

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 110273437) is 4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1CC2=C(C1=O)C(c1ccc(F)c(F)c1)NC(=O)N2.
What is the InChIKey of 4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is HKYXTOSUHYCPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O2/c1-2-5-20-7-11-12(14(20)21)13(19-15(22)18-11)8-3-4-9(16)10(17)6-8/h2-4,6,13H,1,5,7H2,(H2,18,19,22).
What are the key properties of 4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 305.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 110273437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).