7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one

C19H24N4O — CID 135709056

IUPAC7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one
SMILESCCCc1nc2ncn(Cc3ccc(C(C)(C)C)cc3)c2c(=O)[nH]1
InChIInChI=1S/C19H24N4O/c1-5-6-15-21-17-16(18(24)22-15)23(12-20-17)11-13-7-9-14(10-8-13)19(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H,21,22,24)
InChIKeyPLBFRQUUCCXBOP-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.42
Rot. Bonds4

About 7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one

7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one (PubChem CID 135709056) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one.

Molecular Properties

Compound Name7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one
PubChem CID135709056
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one
SMILESCCCc1nc2ncn(Cc3ccc(C(C)(C)C)cc3)c2c(=O)[nH]1
InChIInChI=1S/C19H24N4O/c1-5-6-15-21-17-16(18(24)22-15)23(12-20-17)11-13-7-9-14(10-8-13)19(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H,21,22,24)
InChIKeyPLBFRQUUCCXBOP-UHFFFAOYSA-N
XLogP3.42
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 135708988
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135709068
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
CID 135708894
4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid
CID 161058704
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
CID 156762446
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
7-benzyl-2-(2-phenylhydrazinyl)-1H-purin-6-one
CID 137235268
2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 135708848

Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one?
The IUPAC name of 7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one (CID 135709056) is 7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one.
What is the SMILES notation for 7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one?
The canonical SMILES for 7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one is CCCc1nc2ncn(Cc3ccc(C(C)(C)C)cc3)c2c(=O)[nH]1.
What is the InChIKey of 7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one?
The InChIKey is PLBFRQUUCCXBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-5-6-15-21-17-16(18(24)22-15)23(12-20-17)11-13-7-9-14(10-8-13)19(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H,21,22,24).
What are the key properties of 7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one?
7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one has a molecular weight of 324.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one is sourced from PubChem (CID 135709056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).