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

C17H21N3O3 — CID 16955747

IUPAC4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCN1CC2=C(C1=O)C(c1ccc(OCC)cc1)NC(=O)N2
InChIInChI=1S/C17H21N3O3/c1-3-9-20-10-13-14(16(20)21)15(19-17(22)18-13)11-5-7-12(8-6-11)23-4-2/h5-8,15H,3-4,9-10H2,1-2H3,(H2,18,19,22)
InChIKeyPCPHHMXYKBZBHT-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.95
Rot. Bonds5

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

4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 16955747) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID16955747
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCN1CC2=C(C1=O)C(c1ccc(OCC)cc1)NC(=O)N2
InChIInChI=1S/C17H21N3O3/c1-3-9-20-10-13-14(16(20)21)15(19-17(22)18-13)11-5-7-12(8-6-11)23-4-2/h5-8,15H,3-4,9-10H2,1-2H3,(H2,18,19,22)
InChIKeyPCPHHMXYKBZBHT-UHFFFAOYSA-N
XLogP1.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 16955747) is 4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CCCN1CC2=C(C1=O)C(c1ccc(OCC)cc1)NC(=O)N2.
What is the InChIKey of 4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is PCPHHMXYKBZBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-9-20-10-13-14(16(20)21)15(19-17(22)18-13)11-5-7-12(8-6-11)23-4-2/h5-8,15H,3-4,9-10H2,1-2H3,(H2,18,19,22).
What are the key properties of 4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 315.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 16955747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).