1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C35H26BrCl4N11O4 — CID 162179309

IUPAC1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESClc1ccc(CBr)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccc(Cl)cc1.Cn1c2c(c(=O)[nH]c1=O)CC(c1nccnc1Cl)=N2
InChIInChI=1S/C17H12Cl2N6O2.C11H8ClN5O2.C7H6BrCl/c1-24-15-12(16(26)23-17(24)27)25(8-9-2-4-10(18)5-3-9)14(22-15)11-13(19)21-7-6-20-11;1-17-9-5(10(18)16-11(17)19)4-6(15-9)7-8(12)14-3-2-13-7;8-5-6-1-3-7(9)4-2-6/h2-7H,8H2,1H3,(H,23,26,27);2-3H,4H2,1H3,(H,16,18,19);1-4H,5H2
InChIKeyZOUPNRUAIOAEPE-UHFFFAOYSA-N
MW886.38 g/mol
LogP5.66
Rot. Bonds5

About 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 162179309) has the molecular formula C35H26BrCl4N11O4 and a molecular weight of 886.38 g/mol. Its IUPAC name is 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID162179309
Molecular FormulaC35H26BrCl4N11O4
Molecular Weight886.38 g/mol
Exact Mass883.01
IUPAC Name1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESClc1ccc(CBr)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccc(Cl)cc1.Cn1c2c(c(=O)[nH]c1=O)CC(c1nccnc1Cl)=N2
InChIInChI=1S/C17H12Cl2N6O2.C11H8ClN5O2.C7H6BrCl/c1-24-15-12(16(26)23-17(24)27)25(8-9-2-4-10(18)5-3-9)14(22-15)11-13(19)21-7-6-20-11;1-17-9-5(10(18)16-11(17)19)4-6(15-9)7-8(12)14-3-2-13-7;8-5-6-1-3-7(9)4-2-6/h2-7H,8H2,1H3,(H,23,26,27);2-3H,4H2,1H3,(H,16,18,19);1-4H,5H2
InChIKeyZOUPNRUAIOAEPE-UHFFFAOYSA-N
XLogP5.66
TPSA191.46 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.38
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 162179309) is 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is Clc1ccc(CBr)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccc(Cl)cc1.Cn1c2c(c(=O)[nH]c1=O)CC(c1nccnc1Cl)=N2.
What is the InChIKey of 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZOUPNRUAIOAEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6O2.C11H8ClN5O2.C7H6BrCl/c1-24-15-12(16(26)23-17(24)27)25(8-9-2-4-10(18)5-3-9)14(22-15)11-13(19)21-7-6-20-11;1-17-9-5(10(18)16-11(17)19)4-6(15-9)7-8(12)14-3-2-13-7;8-5-6-1-3-7(9)4-2-6/h2-7H,8H2,1H3,(H,23,26,27);2-3H,4H2,1H3,(H,16,18,19);1-4H,5H2.
What are the key properties of 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 886.38 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione;6-(3-chloropyrazin-2-yl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162179309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).