7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione

C26H19Cl2FN4O3 — CID 83284905

IUPAC7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(ncn3Cc3ccc(Cl)c(Cl)c3)n(-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C26H19Cl2FN4O3/c1-36-20-9-2-16(3-10-20)14-32-25(34)23-24(33(26(32)35)19-7-5-18(29)6-8-19)30-15-31(23)13-17-4-11-21(27)22(28)12-17/h2-12,15H,13-14H2,1H3
InChIKeyPCKMVADGFLAGPE-UHFFFAOYSA-N
MW525.37 g/mol
LogP4.90
Rot. Bonds6

About 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 83284905) has the molecular formula C26H19Cl2FN4O3 and a molecular weight of 525.37 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID83284905
Molecular FormulaC26H19Cl2FN4O3
Molecular Weight525.37 g/mol
Exact Mass524.08
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(ncn3Cc3ccc(Cl)c(Cl)c3)n(-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C26H19Cl2FN4O3/c1-36-20-9-2-16(3-10-20)14-32-25(34)23-24(33(26(32)35)19-7-5-18(29)6-8-19)30-15-31(23)13-17-4-11-21(27)22(28)12-17/h2-12,15H,13-14H2,1H3
InChIKeyPCKMVADGFLAGPE-UHFFFAOYSA-N
XLogP4.90
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione (CID 83284905) is 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione is COc1ccc(Cn2c(=O)c3c(ncn3Cc3ccc(Cl)c(Cl)c3)n(-c3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is PCKMVADGFLAGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O3/c1-36-20-9-2-16(3-10-20)14-32-25(34)23-24(33(26(32)35)19-7-5-18(29)6-8-19)30-15-31(23)13-17-4-11-21(27)22(28)12-17/h2-12,15H,13-14H2,1H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 525.37 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 83284905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).