7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione

C20H18ClIN6O2 — CID 142514846

IUPAC7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1I1CCC1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClIN6O2/c1-27-18-15(19(29)26-20(27)30)28(11-12-3-5-13(21)6-4-12)17(25-18)14-16(22-7-2-8-22)24-10-9-23-14/h3-6,9-10H,2,7-8,11H2,1H3,(H,26,29,30)
InChIKeyIWBSBHBNVMJEBI-UHFFFAOYSA-N
MW536.76 g/mol
LogP2.66
Rot. Bonds4

About 7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione (PubChem CID 142514846) has the molecular formula C20H18ClIN6O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione
PubChem CID142514846
Molecular FormulaC20H18ClIN6O2
Molecular Weight536.76 g/mol
Exact Mass536.02
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1I1CCC1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClIN6O2/c1-27-18-15(19(29)26-20(27)30)28(11-12-3-5-13(21)6-4-12)17(25-18)14-16(22-7-2-8-22)24-10-9-23-14/h3-6,9-10H,2,7-8,11H2,1H3,(H,26,29,30)
InChIKeyIWBSBHBNVMJEBI-UHFFFAOYSA-N
XLogP2.66
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione (CID 142514846) is 7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1I1CCC1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione?
The InChIKey is IWBSBHBNVMJEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClIN6O2/c1-27-18-15(19(29)26-20(27)30)28(11-12-3-5-13(21)6-4-12)17(25-18)14-16(22-7-2-8-22)24-10-9-23-14/h3-6,9-10H,2,7-8,11H2,1H3,(H,26,29,30).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[3-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione has a molecular weight of 536.76 g/mol, XLogP of 2.66, 4 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-(1λ3-iodetan-1-yl)pyrazin-2-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 142514846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).