5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione

C21H27N3O2 — CID 3792827

IUPAC5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCCn1cc2c(c1-c1ccc(C(C)(C)C)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H27N3O2/c1-7-12-24-13-16-17(19(25)23(6)20(26)22(16)5)18(24)14-8-10-15(11-9-14)21(2,3)4/h8-11,13H,7,12H2,1-6H3
InChIKeyJPVZWTDELWYNIF-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.41
Rot. Bonds3

About 5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione

5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 3792827) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID3792827
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCCn1cc2c(c1-c1ccc(C(C)(C)C)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H27N3O2/c1-7-12-24-13-16-17(19(25)23(6)20(26)22(16)5)18(24)14-8-10-15(11-9-14)21(2,3)4/h8-11,13H,7,12H2,1-6H3
InChIKeyJPVZWTDELWYNIF-UHFFFAOYSA-N
XLogP3.41
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 3792827) is 5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione is CCCn1cc2c(c1-c1ccc(C(C)(C)C)cc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is JPVZWTDELWYNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-7-12-24-13-16-17(19(25)23(6)20(26)22(16)5)18(24)14-8-10-15(11-9-14)21(2,3)4/h8-11,13H,7,12H2,1-6H3.
What are the key properties of 5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 353.47 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1,3-dimethyl-6-propylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3792827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).