2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile

C17H17N5O2 — CID 10980237

IUPAC2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(CC#N)cc3)[nH]c2c1=O
InChIInChI=1S/C17H17N5O2/c1-2-3-10-22-16(23)13-15(21-17(22)24)20-14(19-13)12-6-4-11(5-7-12)8-9-18/h4-7H,2-3,8,10H2,1H3,(H,19,20)(H,21,24)
InChIKeyUFQRMJUUVFHWTM-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.95
Rot. Bonds5

About 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile

2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile (PubChem CID 10980237) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile
PubChem CID10980237
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(CC#N)cc3)[nH]c2c1=O
InChIInChI=1S/C17H17N5O2/c1-2-3-10-22-16(23)13-15(21-17(22)24)20-14(19-13)12-6-4-11(5-7-12)8-9-18/h4-7H,2-3,8,10H2,1H3,(H,19,20)(H,21,24)
InChIKeyUFQRMJUUVFHWTM-UHFFFAOYSA-N
XLogP1.95
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione
CID 11781054
N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide
CID 11690712
4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 11525283
8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 22266779
8-chloro-1-propyl-3,7-dihydropurine-2,6-dione
CID 86811838
8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
CID 11524593
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
pentane;2-phenylacetonitrile
CID 175401788
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide
CID 23928161
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 70053538

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile (CID 10980237) is 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile is CCCCn1c(=O)[nH]c2nc(-c3ccc(CC#N)cc3)[nH]c2c1=O.
What is the InChIKey of 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile?
The InChIKey is UFQRMJUUVFHWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-2-3-10-22-16(23)13-15(21-17(22)24)20-14(19-13)12-6-4-11(5-7-12)8-9-18/h4-7H,2-3,8,10H2,1H3,(H,19,20)(H,21,24).
What are the key properties of 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile?
2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile has a molecular weight of 323.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile is sourced from PubChem (CID 10980237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).