2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one

C15H15Cl2N5O2 — CID 135841333

IUPAC2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one
SMILESCOCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C15H15Cl2N5O2/c1-24-5-4-22-8-19-13-12(22)14(23)21-15(20-13)18-7-9-2-3-10(16)11(17)6-9/h2-3,6,8H,4-5,7H2,1H3,(H2,18,20,21,23)
InChIKeyPZOWACKEDKUJLZ-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.68
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one

2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one (PubChem CID 135841333) has the molecular formula C15H15Cl2N5O2 and a molecular weight of 368.22 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one
PubChem CID135841333
Molecular FormulaC15H15Cl2N5O2
Molecular Weight368.22 g/mol
Exact Mass367.06
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one
SMILESCOCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C15H15Cl2N5O2/c1-24-5-4-22-8-19-13-12(22)14(23)21-15(20-13)18-7-9-2-3-10(16)11(17)6-9/h2-3,6,8H,4-5,7H2,1H3,(H2,18,20,21,23)
InChIKeyPZOWACKEDKUJLZ-UHFFFAOYSA-N
XLogP2.68
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one (CID 135841333) is 2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one is COCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one?
The InChIKey is PZOWACKEDKUJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5O2/c1-24-5-4-22-8-19-13-12(22)14(23)21-15(20-13)18-7-9-2-3-10(16)11(17)6-9/h2-3,6,8H,4-5,7H2,1H3,(H2,18,20,21,23).
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one has a molecular weight of 368.22 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one is sourced from PubChem (CID 135841333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).