6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione

C17H19N3O2 — CID 21496072

IUPAC6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCCCn1c(-c2ccccc2)c2[nH]c(=O)[nH]c(=O)c2c1C
InChIInChI=1S/C17H19N3O2/c1-3-4-10-20-11(2)13-14(18-17(22)19-16(13)21)15(20)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H2,18,19,21,22)
InChIKeyOEBGYTMTKLIDRM-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.79
Rot. Bonds4

About 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione

6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 21496072) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID21496072
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCCCn1c(-c2ccccc2)c2[nH]c(=O)[nH]c(=O)c2c1C
InChIInChI=1S/C17H19N3O2/c1-3-4-10-20-11(2)13-14(18-17(22)19-16(13)21)15(20)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H2,18,19,21,22)
InChIKeyOEBGYTMTKLIDRM-UHFFFAOYSA-N
XLogP2.79
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

2-(1-butyl-2-methyl-4,5-diphenylpyrrol-3-yl)acetic acid
CID 10066284
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
5-butyl-6-hydroxy-1,4-diphenylpyrrolo[3,4-c]pyrrol-3-one
CID 135898565
1-butyl-4,5-dimethyl-2-phenylimidazole
CID 122623668
1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione
CID 11781054
5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 10383314
methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29096665
3-benzyl-4-butyl-1H-1,2,4-triazol-5-one
CID 2824779
1-butyl-6-phenylpyrimidin-2-one
CID 102529038
1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione
CID 174945142
1-butyl-3-nitroso-2-phenylindole
CID 155676886
2,3,5,6-tetraphenyl-1-propylpyridin-4-one
CID 73057320

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 21496072) is 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione is CCCCn1c(-c2ccccc2)c2[nH]c(=O)[nH]c(=O)c2c1C.
What is the InChIKey of 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is OEBGYTMTKLIDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-3-4-10-20-11(2)13-14(18-17(22)19-16(13)21)15(20)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H2,18,19,21,22).
What are the key properties of 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 297.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 21496072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).