1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione

C20H25N5O3 — CID 30842870

IUPAC1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C20H25N5O3/c1-14(2)25-16-17(21-19(25)23-9-11-28-12-10-23)22(3)20(27)24(18(16)26)13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyVPRMMQNLEIMUSH-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.36
Rot. Bonds4

About 1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione

1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione (PubChem CID 30842870) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione
PubChem CID30842870
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C20H25N5O3/c1-14(2)25-16-17(21-19(25)23-9-11-28-12-10-23)22(3)20(27)24(18(16)26)13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyVPRMMQNLEIMUSH-UHFFFAOYSA-N
XLogP1.36
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 1401959
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride
CID 110175191
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16604795
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione (CID 30842870) is 1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione is CC(C)n1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C.
What is the InChIKey of 1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is VPRMMQNLEIMUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14(2)25-16-17(21-19(25)23-9-11-28-12-10-23)22(3)20(27)24(18(16)26)13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3.
What are the key properties of 1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione?
1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 383.45 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 30842870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).