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

C18H19Cl2N5O3 — CID 5102128

IUPAC7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C18H19Cl2N5O3/c1-22-15-14(16(26)23(2)18(22)27)25(10-11-3-4-12(19)9-13(11)20)17(21-15)24-5-7-28-8-6-24/h3-4,9H,5-8,10H2,1-2H3
InChIKeyQHTBEWSVNNOTEU-UHFFFAOYSA-N
MW424.29 g/mol
LogP1.63
Rot. Bonds3

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

7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 5102128) has the molecular formula C18H19Cl2N5O3 and a molecular weight of 424.29 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID5102128
Molecular FormulaC18H19Cl2N5O3
Molecular Weight424.29 g/mol
Exact Mass423.09
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C18H19Cl2N5O3/c1-22-15-14(16(26)23(2)18(22)27)25(10-11-3-4-12(19)9-13(11)20)17(21-15)24-5-7-28-8-6-24/h3-4,9H,5-8,10H2,1-2H3
InChIKeyQHTBEWSVNNOTEU-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

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

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Related Compounds

7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 118724648
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 1401959
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
7-[(2R)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 7214251
1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
CID 6933227
7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164298
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1107302
6-[(2,4-dichlorophenyl)methyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484988
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
CID 1276493
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 5102128) is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is QHTBEWSVNNOTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O3/c1-22-15-14(16(26)23(2)18(22)27)25(10-11-3-4-12(19)9-13(11)20)17(21-15)24-5-7-28-8-6-24/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
7-[(2,4-dichlorophenyl)methyl]-1,3-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 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 5102128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).