3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione

C20H24ClN5O3 — CID 124918212

IUPAC3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C[C@@H](C)Oc3c(Cl)cccc31)n2C
InChIInChI=1S/C20H24ClN5O3/c1-4-5-9-26-18-16(19(27)23-20(26)28)24(3)15(22-18)11-25-10-12(2)29-17-13(21)7-6-8-14(17)25/h6-8,12H,4-5,9-11H2,1-3H3,(H,23,27,28)/t12-/m1/s1
InChIKeyRHORCFPCXULKQI-GFCCVEGCSA-N
MW417.90 g/mol
LogP2.66
Rot. Bonds5

About 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione

3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione (PubChem CID 124918212) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione
PubChem CID124918212
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C[C@@H](C)Oc3c(Cl)cccc31)n2C
InChIInChI=1S/C20H24ClN5O3/c1-4-5-9-26-18-16(19(27)23-20(26)28)24(3)15(22-18)11-25-10-12(2)29-17-13(21)7-6-8-14(17)25/h6-8,12H,4-5,9-11H2,1-3H3,(H,23,27,28)/t12-/m1/s1
InChIKeyRHORCFPCXULKQI-GFCCVEGCSA-N
XLogP2.66
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione with MolForge

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Related Compounds

3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 47010944
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 51110328
3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 55410547
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55837660
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
CID 55411870
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione
CID 55579075

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione (CID 124918212) is 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C[C@@H](C)Oc3c(Cl)cccc31)n2C.
What is the InChIKey of 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione?
The InChIKey is RHORCFPCXULKQI-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-4-5-9-26-18-16(19(27)23-20(26)28)24(3)15(22-18)11-25-10-12(2)29-17-13(21)7-6-8-14(17)25/h6-8,12H,4-5,9-11H2,1-3H3,(H,23,27,28)/t12-/m1/s1.
What are the key properties of 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione?
3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione has a molecular weight of 417.90 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 124918212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).