7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione

C17H12Cl2N6O2 — CID 137419023

IUPAC7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N6O2/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/h2-7H,8H2,1H3,(H,23,26,27)
InChIKeyDANIJCCHIPJCTP-UHFFFAOYSA-N
MW403.23 g/mol
LogP2.24
Rot. Bonds3

About 7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione (PubChem CID 137419023) has the molecular formula C17H12Cl2N6O2 and a molecular weight of 403.23 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione
PubChem CID137419023
Molecular FormulaC17H12Cl2N6O2
Molecular Weight403.23 g/mol
Exact Mass402.04
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N6O2/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/h2-7H,8H2,1H3,(H,23,26,27)
InChIKeyDANIJCCHIPJCTP-UHFFFAOYSA-N
XLogP2.24
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione (CID 137419023) is 7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione?
The InChIKey is DANIJCCHIPJCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6O2/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/h2-7H,8H2,1H3,(H,23,26,27).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione has a molecular weight of 403.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 137419023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).