1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione

C18H19Cl2N5O3 — CID 657868

IUPAC1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C18H19Cl2N5O3/c1-22-14-15(21-17(22)24-5-7-28-8-6-24)23(2)18(27)25(16(14)26)10-11-3-4-12(19)13(20)9-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyBFRVAZYYGGLHQS-UHFFFAOYSA-N
MW424.29 g/mol
LogP1.63
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 657868) has the molecular formula C18H19Cl2N5O3 and a molecular weight of 424.29 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID657868
Molecular FormulaC18H19Cl2N5O3
Molecular Weight424.29 g/mol
Exact Mass423.09
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C18H19Cl2N5O3/c1-22-14-15(21-17(22)24-5-7-28-8-6-24)23(2)18(27)25(16(14)26)10-11-3-4-12(19)13(20)9-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyBFRVAZYYGGLHQS-UHFFFAOYSA-N
XLogP1.63
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 51.63
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]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 657868) is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is BFRVAZYYGGLHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O3/c1-22-14-15(21-17(22)24-5-7-28-8-6-24)23(2)18(27)25(16(14)26)10-11-3-4-12(19)13(20)9-11/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 424.29 g/mol, XLogP of 1.63, 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]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 657868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).