5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione

C23H17BrN4O2 — CID 20894920

IUPAC5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3cccc(Br)c3)n(-c3cccc4cccnc34)cc2n(C)c1=O
InChIInChI=1S/C23H17BrN4O2/c1-26-18-13-28(17-10-4-6-14-8-5-11-25-20(14)17)21(15-7-3-9-16(24)12-15)19(18)22(29)27(2)23(26)30/h3-13H,1-2H3
InChIKeyIWXIPTGHDVZSPD-UHFFFAOYSA-N
MW461.32 g/mol
LogP4.01
Rot. Bonds2

About 5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione

5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 20894920) has the molecular formula C23H17BrN4O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID20894920
Molecular FormulaC23H17BrN4O2
Molecular Weight461.32 g/mol
Exact Mass460.05
IUPAC Name5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3cccc(Br)c3)n(-c3cccc4cccnc34)cc2n(C)c1=O
InChIInChI=1S/C23H17BrN4O2/c1-26-18-13-28(17-10-4-6-14-8-5-11-25-20(14)17)21(15-7-3-9-16(24)12-15)19(18)22(29)27(2)23(26)30/h3-13H,1-2H3
InChIKeyIWXIPTGHDVZSPD-UHFFFAOYSA-N
XLogP4.01
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 20894920) is 5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3cccc(Br)c3)n(-c3cccc4cccnc34)cc2n(C)c1=O.
What is the InChIKey of 5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is IWXIPTGHDVZSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O2/c1-26-18-13-28(17-10-4-6-14-8-5-11-25-20(14)17)21(15-7-3-9-16(24)12-15)19(18)22(29)27(2)23(26)30/h3-13H,1-2H3.
What are the key properties of 5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 461.32 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20894920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).