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

C16H15ClF3N5 — CID 5271771

IUPAC9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCc1cc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)ccc1Cl
InChIInChI=1S/C16H15ClF3N5/c1-9-6-10(4-5-11(9)17)7-25-8-21-12-13(24(2)3)22-15(16(18,19)20)23-14(12)25/h4-6,8H,7H2,1-3H3
InChIKeyHPXNDQJLHQZHPZ-UHFFFAOYSA-N
MW369.78 g/mol
LogP3.92
Rot. Bonds3

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

9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271771) has the molecular formula C16H15ClF3N5 and a molecular weight of 369.78 g/mol. Its IUPAC name is 9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
PubChem CID5271771
Molecular FormulaC16H15ClF3N5
Molecular Weight369.78 g/mol
Exact Mass369.10
IUPAC Name9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCc1cc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)ccc1Cl
InChIInChI=1S/C16H15ClF3N5/c1-9-6-10(4-5-11(9)17)7-25-8-21-12-13(24(2)3)22-15(16(18,19)20)23-14(12)25/h4-6,8H,7H2,1-3H3
InChIKeyHPXNDQJLHQZHPZ-UHFFFAOYSA-N
XLogP3.92
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (CID 5271771) is 9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is Cc1cc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)ccc1Cl.
What is the InChIKey of 9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is HPXNDQJLHQZHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5/c1-9-6-10(4-5-11(9)17)7-25-8-21-12-13(24(2)3)22-15(16(18,19)20)23-14(12)25/h4-6,8H,7H2,1-3H3.
What are the key properties of 9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 369.78 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).