2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one

C13H8Cl2F3N5O — CID 162767095

IUPAC2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(Cc3cc(C(F)(F)F)ccc3Cl)c2n1
InChIInChI=1S/C13H8Cl2F3N5O/c14-7-2-1-6(13(16,17)18)3-5(7)4-23-10-8(20-12(23)24)9(15)21-11(19)22-10/h1-3H,4H2,(H,20,24)(H2,19,21,22)
InChIKeyOKRLTJSDZCRPOP-UHFFFAOYSA-N
MW378.14 g/mol
LogP3.08
Rot. Bonds2

About 2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one

2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 162767095) has the molecular formula C13H8Cl2F3N5O and a molecular weight of 378.14 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID162767095
Molecular FormulaC13H8Cl2F3N5O
Molecular Weight378.14 g/mol
Exact Mass377.01
IUPAC Name2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(Cc3cc(C(F)(F)F)ccc3Cl)c2n1
InChIInChI=1S/C13H8Cl2F3N5O/c14-7-2-1-6(13(16,17)18)3-5(7)4-23-10-8(20-12(23)24)9(15)21-11(19)22-10/h1-3H,4H2,(H,20,24)(H2,19,21,22)
InChIKeyOKRLTJSDZCRPOP-UHFFFAOYSA-N
XLogP3.08
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.14
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (CID 162767095) is 2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is Nc1nc(Cl)c2[nH]c(=O)n(Cc3cc(C(F)(F)F)ccc3Cl)c2n1.
What is the InChIKey of 2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is OKRLTJSDZCRPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N5O/c14-7-2-1-6(13(16,17)18)3-5(7)4-23-10-8(20-12(23)24)9(15)21-11(19)22-10/h1-3H,4H2,(H,20,24)(H2,19,21,22).
What are the key properties of 2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 378.14 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 162767095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).