2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine

C13H12ClN5O2 — CID 104787098

IUPAC2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine
SMILESCOc1ccc(Nc2nc(Cl)nc3nc[nH]c23)c(OC)c1
InChIInChI=1S/C13H12ClN5O2/c1-20-7-3-4-8(9(5-7)21-2)17-12-10-11(16-6-15-10)18-13(14)19-12/h3-6H,1-2H3,(H2,15,16,17,18,19)
InChIKeyHZVRTVLHMKNQIY-UHFFFAOYSA-N
MW305.73 g/mol
LogP2.77
Rot. Bonds4

About 2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine

2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine (PubChem CID 104787098) has the molecular formula C13H12ClN5O2 and a molecular weight of 305.73 g/mol. Its IUPAC name is 2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine
PubChem CID104787098
Molecular FormulaC13H12ClN5O2
Molecular Weight305.73 g/mol
Exact Mass305.07
IUPAC Name2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine
SMILESCOc1ccc(Nc2nc(Cl)nc3nc[nH]c23)c(OC)c1
InChIInChI=1S/C13H12ClN5O2/c1-20-7-3-4-8(9(5-7)21-2)17-12-10-11(16-6-15-10)18-13(14)19-12/h3-6H,1-2H3,(H2,15,16,17,18,19)
InChIKeyHZVRTVLHMKNQIY-UHFFFAOYSA-N
XLogP2.77
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine (CID 104787098) is 2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine is COc1ccc(Nc2nc(Cl)nc3nc[nH]c23)c(OC)c1.
What is the InChIKey of 2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine?
The InChIKey is HZVRTVLHMKNQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2/c1-20-7-3-4-8(9(5-7)21-2)17-12-10-11(16-6-15-10)18-13(14)19-12/h3-6H,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine?
2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine has a molecular weight of 305.73 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine is sourced from PubChem (CID 104787098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).