1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one

C18H22ClN5O — CID 54431753

IUPAC1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one
SMILESCCCCN1CN=C2C1C(=O)N1CCN=C1N2Cc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN5O/c1-2-3-9-22-12-21-16-15(22)17(25)23-10-8-20-18(23)24(16)11-13-4-6-14(19)7-5-13/h4-7,15H,2-3,8-12H2,1H3
InChIKeyWHYQJGWXBTVSOK-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.19
Rot. Bonds5

About 1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one

1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one (PubChem CID 54431753) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one
PubChem CID54431753
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one
SMILESCCCCN1CN=C2C1C(=O)N1CCN=C1N2Cc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN5O/c1-2-3-9-22-12-21-16-15(22)17(25)23-10-8-20-18(23)24(16)11-13-4-6-14(19)7-5-13/h4-7,15H,2-3,8-12H2,1H3
InChIKeyWHYQJGWXBTVSOK-UHFFFAOYSA-N
XLogP2.19
TPSA51.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one?
The IUPAC name of 1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one (CID 54431753) is 1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one.
What is the SMILES notation for 1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one?
The canonical SMILES for 1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one is CCCCN1CN=C2C1C(=O)N1CCN=C1N2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one?
The InChIKey is WHYQJGWXBTVSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-2-3-9-22-12-21-16-15(22)17(25)23-10-8-20-18(23)24(16)11-13-4-6-14(19)7-5-13/h4-7,15H,2-3,8-12H2,1H3.
What are the key properties of 1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one?
1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one has a molecular weight of 359.86 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(4-chlorophenyl)methyl]-2,6,7,9a-tetrahydroimidazo[1,2-a]purin-9-one is sourced from PubChem (CID 54431753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).