[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid

C15H12Cl4N6O2 — CID 175058256

IUPAC[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid
SMILESNc1nc(Cl)nc2c1ncn2C(N(Cc1ccccc1)C(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H12Cl4N6O2/c16-13-22-10(20)9-11(23-13)25(7-21-9)12(15(17,18)19)24(14(26)27)6-8-4-2-1-3-5-8/h1-5,7,12H,6H2,(H,26,27)(H2,20,22,23)
InChIKeyIMFRSFPRKBWKHI-UHFFFAOYSA-N
MW450.11 g/mol
LogP4.11
Rot. Bonds4

About [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid

[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid (PubChem CID 175058256) has the molecular formula C15H12Cl4N6O2 and a molecular weight of 450.11 g/mol. Its IUPAC name is [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid.

Molecular Properties

Compound Name[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid
PubChem CID175058256
Molecular FormulaC15H12Cl4N6O2
Molecular Weight450.11 g/mol
Exact Mass447.98
IUPAC Name[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid
SMILESNc1nc(Cl)nc2c1ncn2C(N(Cc1ccccc1)C(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H12Cl4N6O2/c16-13-22-10(20)9-11(23-13)25(7-21-9)12(15(17,18)19)24(14(26)27)6-8-4-2-1-3-5-8/h1-5,7,12H,6H2,(H,26,27)(H2,20,22,23)
InChIKeyIMFRSFPRKBWKHI-UHFFFAOYSA-N
XLogP4.11
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.11
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
CID 175058878
2-chloro-9-pentan-3-ylpurin-6-amine
CID 170238061
2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid
CID 23158671
1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol
CID 174156693
[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate
CID 88559442
diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate
CID 146406490
2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 135197379
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(carboxymethyl)phenyl]methyl]propanedioic acid
CID 166843671
2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
CID 135182674
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid
CID 166843793
3-benzyl-5-chlorotriazolo[4,5-d]pyrimidin-7-amine
CID 124908742
9-(aminomethyl)-2-chloropurin-6-amine
CID 156571755

Frequently Asked Questions

What is the IUPAC name of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid?
The IUPAC name of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid (CID 175058256) is [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid.
What is the SMILES notation for [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid?
The canonical SMILES for [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid is Nc1nc(Cl)nc2c1ncn2C(N(Cc1ccccc1)C(=O)O)C(Cl)(Cl)Cl.
What is the InChIKey of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid?
The InChIKey is IMFRSFPRKBWKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl4N6O2/c16-13-22-10(20)9-11(23-13)25(7-21-9)12(15(17,18)19)24(14(26)27)6-8-4-2-1-3-5-8/h1-5,7,12H,6H2,(H,26,27)(H2,20,22,23).
What are the key properties of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid?
[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid has a molecular weight of 450.11 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid is sourced from PubChem (CID 175058256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).