1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione

C19H22N6O4 — CID 167957435

IUPAC1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione
SMILESCc1c(NCCn2cnc3c2c(=O)n(C)c(=O)n3C)cccc1N1CCOC1=O
InChIInChI=1S/C19H22N6O4/c1-12-13(5-4-6-14(12)25-9-10-29-19(25)28)20-7-8-24-11-21-16-15(24)17(26)23(3)18(27)22(16)2/h4-6,11,20H,7-10H2,1-3H3
InChIKeyAGTIXPMSMKEMIS-UHFFFAOYSA-N
MW398.42 g/mol
LogP0.81
Rot. Bonds5

About 1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione (PubChem CID 167957435) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione
PubChem CID167957435
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione
SMILESCc1c(NCCn2cnc3c2c(=O)n(C)c(=O)n3C)cccc1N1CCOC1=O
InChIInChI=1S/C19H22N6O4/c1-12-13(5-4-6-14(12)25-9-10-29-19(25)28)20-7-8-24-11-21-16-15(24)17(26)23(3)18(27)22(16)2/h4-6,11,20H,7-10H2,1-3H3
InChIKeyAGTIXPMSMKEMIS-UHFFFAOYSA-N
XLogP0.81
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17395771
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 24583462
3-[3-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]-2-methylphenyl]-1,3-oxazolidin-2-one
CID 71853627
1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione
CID 24562265
1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
CID 706205
1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione
CID 6924214
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2-hydroxyethylamino)benzoate
CID 55356120
7-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 4220528
3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
CID 24562315
N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 60548513

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione (CID 167957435) is 1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione is Cc1c(NCCn2cnc3c2c(=O)n(C)c(=O)n3C)cccc1N1CCOC1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione?
The InChIKey is AGTIXPMSMKEMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-12-13(5-4-6-14(12)25-9-10-29-19(25)28)20-7-8-24-11-21-16-15(24)17(26)23(3)18(27)22(16)2/h4-6,11,20H,7-10H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione has a molecular weight of 398.42 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione is sourced from PubChem (CID 167957435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).