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

C20H24Cl2N6O2 — CID 135486101

IUPAC2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCCCN3CCOCC3)c12
InChIInChI=1S/C20H24Cl2N6O2/c21-15-4-3-14(11-16(15)22)12-23-20-25-18-17(19(29)26-20)28(13-24-18)6-2-1-5-27-7-9-30-10-8-27/h3-4,11,13H,1-2,5-10,12H2,(H2,23,25,26,29)
InChIKeyHVUNHTWEGZXFIG-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.15
Rot. Bonds8

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

2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one (PubChem CID 135486101) has the molecular formula C20H24Cl2N6O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one
PubChem CID135486101
Molecular FormulaC20H24Cl2N6O2
Molecular Weight451.36 g/mol
Exact Mass450.13
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCCCN3CCOCC3)c12
InChIInChI=1S/C20H24Cl2N6O2/c21-15-4-3-14(11-16(15)22)12-23-20-25-18-17(19(29)26-20)28(13-24-18)6-2-1-5-27-7-9-30-10-8-27/h3-4,11,13H,1-2,5-10,12H2,(H2,23,25,26,29)
InChIKeyHVUNHTWEGZXFIG-UHFFFAOYSA-N
XLogP3.15
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one (CID 135486101) is 2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCCCN3CCOCC3)c12.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one?
The InChIKey is HVUNHTWEGZXFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6O2/c21-15-4-3-14(11-16(15)22)12-23-20-25-18-17(19(29)26-20)28(13-24-18)6-2-1-5-27-7-9-30-10-8-27/h3-4,11,13H,1-2,5-10,12H2,(H2,23,25,26,29).
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one has a molecular weight of 451.36 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-1H-purin-6-one is sourced from PubChem (CID 135486101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).