7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione

C16H18ClN5O2 — CID 17395771

IUPAC7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1c(Cl)cccc1NCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H18ClN5O2/c1-10-11(17)5-4-6-12(10)18-7-8-22-9-19-14-13(22)15(23)21(3)16(24)20(14)2/h4-6,9,18H,7-8H2,1-3H3
InChIKeyZDLRVXPINGQZNA-UHFFFAOYSA-N
MW347.81 g/mol
LogP1.51
Rot. Bonds4

About 7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 17395771) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID17395771
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1c(Cl)cccc1NCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H18ClN5O2/c1-10-11(17)5-4-6-12(10)18-7-8-22-9-19-14-13(22)15(23)21(3)16(24)20(14)2/h4-6,9,18H,7-8H2,1-3H3
InChIKeyZDLRVXPINGQZNA-UHFFFAOYSA-N
XLogP1.51
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione
CID 167957435
7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 24583462
1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione
CID 24562265
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
7-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110175132
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-(2,6-dichlorophenyl)acetate
CID 4879045
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2-hydroxyethylamino)benzoate
CID 55356120
N-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6494626
N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1415005
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
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione (CID 17395771) is 7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione is Cc1c(Cl)cccc1NCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZDLRVXPINGQZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-10-11(17)5-4-6-12(10)18-7-8-22-9-19-14-13(22)15(23)21(3)16(24)20(14)2/h4-6,9,18H,7-8H2,1-3H3.
What are the key properties of 7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 347.81 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 17395771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).