4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C17H20ClN3O3 — CID 16955729

IUPAC4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCOCCCN1CC2=C(C1=O)C(c1ccc(Cl)cc1)NC(=O)N2
InChIInChI=1S/C17H20ClN3O3/c1-2-24-9-3-8-21-10-13-14(16(21)22)15(20-17(23)19-13)11-4-6-12(18)7-5-11/h4-7,15H,2-3,8-10H2,1H3,(H2,19,20,23)
InChIKeySEJZEISNLQAFSP-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.22
Rot. Bonds6

About 4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 16955729) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID16955729
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCOCCCN1CC2=C(C1=O)C(c1ccc(Cl)cc1)NC(=O)N2
InChIInChI=1S/C17H20ClN3O3/c1-2-24-9-3-8-21-10-13-14(16(21)22)15(20-17(23)19-13)11-4-6-12(18)7-5-11/h4-7,15H,2-3,8-10H2,1H3,(H2,19,20,23)
InChIKeySEJZEISNLQAFSP-UHFFFAOYSA-N
XLogP2.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 16955729) is 4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CCOCCCN1CC2=C(C1=O)C(c1ccc(Cl)cc1)NC(=O)N2.
What is the InChIKey of 4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is SEJZEISNLQAFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-2-24-9-3-8-21-10-13-14(16(21)22)15(20-17(23)19-13)11-4-6-12(18)7-5-11/h4-7,15H,2-3,8-10H2,1H3,(H2,19,20,23).
What are the key properties of 4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 349.82 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 16955729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).