[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride

C19H25Cl2N5O2 — CID 110175131

IUPAC[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride
SMILESCn1c(=O)c2c(ncn2CC[NH2+]C(C)(C)Cc2ccc(Cl)cc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C19H24ClN5O2.ClH/c1-19(2,11-13-5-7-14(20)8-6-13)22-9-10-25-12-21-16-15(25)17(26)24(4)18(27)23(16)3;/h5-8,12,22H,9-11H2,1-4H3;1H
InChIKeyKHYHTUMULMQDBP-UHFFFAOYSA-N
MW426.35 g/mol
LogP-2.32
Rot. Bonds6

About [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride

[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride (PubChem CID 110175131) has the molecular formula C19H25Cl2N5O2 and a molecular weight of 426.35 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride
PubChem CID110175131
Molecular FormulaC19H25Cl2N5O2
Molecular Weight426.35 g/mol
Exact Mass425.14
IUPAC Name[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride
SMILESCn1c(=O)c2c(ncn2CC[NH2+]C(C)(C)Cc2ccc(Cl)cc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C19H24ClN5O2.ClH/c1-19(2,11-13-5-7-14(20)8-6-13)22-9-10-25-12-21-16-15(25)17(26)24(4)18(27)23(16)3;/h5-8,12,22H,9-11H2,1-4H3;1H
InChIKeyKHYHTUMULMQDBP-UHFFFAOYSA-N
XLogP-2.32
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 5-2.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110175132
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 17437890
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride
CID 110175147
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 47110926
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride?
The IUPAC name of [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride (CID 110175131) is [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride.
What is the SMILES notation for [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride?
The canonical SMILES for [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride is Cn1c(=O)c2c(ncn2CC[NH2+]C(C)(C)Cc2ccc(Cl)cc2)n(C)c1=O.[Cl-].
What is the InChIKey of [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride?
The InChIKey is KHYHTUMULMQDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2.ClH/c1-19(2,11-13-5-7-14(20)8-6-13)22-9-10-25-12-21-16-15(25)17(26)24(4)18(27)23(16)3;/h5-8,12,22H,9-11H2,1-4H3;1H.
What are the key properties of [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride?
[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride has a molecular weight of 426.35 g/mol, XLogP of -2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride is sourced from PubChem (CID 110175131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).