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

C17H21N3O2 — CID 16955737

IUPAC4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccc(C2NC(=O)NC3=C2C(=O)N(CC(C)C)C3)cc1
InChIInChI=1S/C17H21N3O2/c1-10(2)8-20-9-13-14(16(20)21)15(19-17(22)18-13)12-6-4-11(3)5-7-12/h4-7,10,15H,8-9H2,1-3H3,(H2,18,19,22)
InChIKeyJDKNEQMGAJCKNG-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.10
Rot. Bonds3

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

4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 16955737) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID16955737
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccc(C2NC(=O)NC3=C2C(=O)N(CC(C)C)C3)cc1
InChIInChI=1S/C17H21N3O2/c1-10(2)8-20-9-13-14(16(20)21)15(19-17(22)18-13)12-6-4-11(3)5-7-12/h4-7,10,15H,8-9H2,1-3H3,(H2,18,19,22)
InChIKeyJDKNEQMGAJCKNG-UHFFFAOYSA-N
XLogP2.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 16955737) is 4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is Cc1ccc(C2NC(=O)NC3=C2C(=O)N(CC(C)C)C3)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is JDKNEQMGAJCKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-10(2)8-20-9-13-14(16(20)21)15(19-17(22)18-13)12-6-4-11(3)5-7-12/h4-7,10,15H,8-9H2,1-3H3,(H2,18,19,22).
What are the key properties of 4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 299.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 16955737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).