7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione

C20H17ClN4O3 — CID 989641

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C20H17ClN4O3/c1-23-17-16(18(26)24(2)20(23)27)25(12-13-8-10-14(21)11-9-13)19(22-17)28-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyPFVKIEILYFQLHI-UHFFFAOYSA-N
MW396.83 g/mol
LogP2.93
Rot. Bonds4

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione (PubChem CID 989641) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
PubChem CID989641
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C20H17ClN4O3/c1-23-17-16(18(26)24(2)20(23)27)25(12-13-8-10-14(21)11-9-13)19(22-17)28-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyPFVKIEILYFQLHI-UHFFFAOYSA-N
XLogP2.93
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione (CID 989641) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The InChIKey is PFVKIEILYFQLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-23-17-16(18(26)24(2)20(23)27)25(12-13-8-10-14(21)11-9-13)19(22-17)28-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione has a molecular weight of 396.83 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione is sourced from PubChem (CID 989641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).