1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione

C20H23Cl2N5O3 — CID 662269

IUPAC1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione
SMILESCC1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)CC(C)O1
InChIInChI=1S/C20H23Cl2N5O3/c1-11-8-26(9-12(2)30-11)19-23-17-16(24(19)3)18(28)27(20(29)25(17)4)10-13-5-6-14(21)15(22)7-13/h5-7,11-12H,8-10H2,1-4H3
InChIKeyKJEFGOOESDWVPD-UHFFFAOYSA-N
MW452.34 g/mol
LogP2.40
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione (PubChem CID 662269) has the molecular formula C20H23Cl2N5O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione
PubChem CID662269
Molecular FormulaC20H23Cl2N5O3
Molecular Weight452.34 g/mol
Exact Mass451.12
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione
SMILESCC1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)CC(C)O1
InChIInChI=1S/C20H23Cl2N5O3/c1-11-8-26(9-12(2)30-11)19-23-17-16(24(19)3)18(28)27(20(29)25(17)4)10-13-5-6-14(21)15(22)7-13/h5-7,11-12H,8-10H2,1-4H3
InChIKeyKJEFGOOESDWVPD-UHFFFAOYSA-N
XLogP2.40
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione (CID 662269) is 1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione is CC1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)CC(C)O1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is KJEFGOOESDWVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O3/c1-11-8-26(9-12(2)30-11)19-23-17-16(24(19)3)18(28)27(20(29)25(17)4)10-13-5-6-14(21)15(22)7-13/h5-7,11-12H,8-10H2,1-4H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 452.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-8-(2,6-dimethylmorpholin-4-yl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 662269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).