6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

C25H22N4O3 — CID 2044425

IUPAC6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc3cccc(N)c23)cc1
InChIInChI=1S/C25H22N4O3/c1-27-20-14-29(19-9-5-7-15-6-4-8-18(26)21(15)19)23(16-10-12-17(32-3)13-11-16)22(20)24(30)28(2)25(27)31/h4-14H,26H2,1-3H3
InChIKeyVLVNBZWUMGYZLV-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.44
Rot. Bonds3

About 6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 2044425) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID2044425
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc3cccc(N)c23)cc1
InChIInChI=1S/C25H22N4O3/c1-27-20-14-29(19-9-5-7-15-6-4-8-18(26)21(15)19)23(16-10-12-17(32-3)13-11-16)22(20)24(30)28(2)25(27)31/h4-14H,26H2,1-3H3
InChIKeyVLVNBZWUMGYZLV-UHFFFAOYSA-N
XLogP3.44
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 2044425) is 6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc3cccc(N)c23)cc1.
What is the InChIKey of 6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is VLVNBZWUMGYZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-27-20-14-29(19-9-5-7-15-6-4-8-18(26)21(15)19)23(16-10-12-17(32-3)13-11-16)22(20)24(30)28(2)25(27)31/h4-14H,26H2,1-3H3.
What are the key properties of 6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 426.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2044425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).