7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione

C20H15ClF3N5O2 — CID 152968742

IUPAC7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Cl)nc1C(F)(F)F)n2Cc1ccccc1
InChIInChI=1S/C20H15ClF3N5O2/c1-2-28-17-14(18(30)27-19(28)31)29(10-11-6-4-3-5-7-11)16(26-17)12-8-9-13(21)25-15(12)20(22,23)24/h3-9H,2,10H2,1H3,(H,27,30,31)
InChIKeyUSASZNYXOPNPMF-UHFFFAOYSA-N
MW449.82 g/mol
LogP3.69
Rot. Bonds4

About 7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione

7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione (PubChem CID 152968742) has the molecular formula C20H15ClF3N5O2 and a molecular weight of 449.82 g/mol. Its IUPAC name is 7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione
PubChem CID152968742
Molecular FormulaC20H15ClF3N5O2
Molecular Weight449.82 g/mol
Exact Mass449.09
IUPAC Name7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Cl)nc1C(F)(F)F)n2Cc1ccccc1
InChIInChI=1S/C20H15ClF3N5O2/c1-2-28-17-14(18(30)27-19(28)31)29(10-11-6-4-3-5-7-11)16(26-17)12-8-9-13(21)25-15(12)20(22,23)24/h3-9H,2,10H2,1H3,(H,27,30,31)
InChIKeyUSASZNYXOPNPMF-UHFFFAOYSA-N
XLogP3.69
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione (CID 152968742) is 7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Cl)nc1C(F)(F)F)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione?
The InChIKey is USASZNYXOPNPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2/c1-2-28-17-14(18(30)27-19(28)31)29(10-11-6-4-3-5-7-11)16(26-17)12-8-9-13(21)25-15(12)20(22,23)24/h3-9H,2,10H2,1H3,(H,27,30,31).
What are the key properties of 7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione?
7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione has a molecular weight of 449.82 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethylpurine-2,6-dione is sourced from PubChem (CID 152968742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).