9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine

C17H18F3N5O — CID 5271778

IUPAC9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1C
InChIInChI=1S/C17H18F3N5O/c1-10-7-11(5-6-12(10)26-4)8-25-9-21-13-14(24(2)3)22-16(17(18,19)20)23-15(13)25/h5-7,9H,8H2,1-4H3
InChIKeyMDUIGRQLYRDVOI-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.28
Rot. Bonds4

About 9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine

9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271778) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
PubChem CID5271778
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1C
InChIInChI=1S/C17H18F3N5O/c1-10-7-11(5-6-12(10)26-4)8-25-9-21-13-14(24(2)3)22-16(17(18,19)20)23-15(13)25/h5-7,9H,8H2,1-4H3
InChIKeyMDUIGRQLYRDVOI-UHFFFAOYSA-N
XLogP3.28
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (CID 5271778) is 9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is COc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1C.
What is the InChIKey of 9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is MDUIGRQLYRDVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-10-7-11(5-6-12(10)26-4)8-25-9-21-13-14(24(2)3)22-16(17(18,19)20)23-15(13)25/h5-7,9H,8H2,1-4H3.
What are the key properties of 9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 365.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).