8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione

C14H13ClN4O2 — CID 91980635

IUPAC8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C14H13ClN4O2/c1-2-7-19-12-10(13(20)18-14(19)21)16-11(17-12)8-3-5-9(15)6-4-8/h3-6H,2,7H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyXDWKXLKOINKGCB-UHFFFAOYSA-N
MW304.74 g/mol
LogP2.14
Rot. Bonds3

About 8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione

8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione (PubChem CID 91980635) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
PubChem CID91980635
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C14H13ClN4O2/c1-2-7-19-12-10(13(20)18-14(19)21)16-11(17-12)8-3-5-9(15)6-4-8/h3-6H,2,7H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyXDWKXLKOINKGCB-UHFFFAOYSA-N
XLogP2.14
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione
CID 136785876
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide
CID 87524658
8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione
CID 147125697
8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione
CID 115925490
8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione
CID 115925487
8-(3-methyl-2-pyridinyl)-3-propyl-7H-purine-2,6-dione
CID 115925509
8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115925610
8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione
CID 115925521
8-(5-chlorofuran-2-yl)-3-ethyl-7H-purine-2,6-dione
CID 106688329
3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
CID 115925584
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione (CID 91980635) is 8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione?
The InChIKey is XDWKXLKOINKGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c1-2-7-19-12-10(13(20)18-14(19)21)16-11(17-12)8-3-5-9(15)6-4-8/h3-6H,2,7H2,1H3,(H,16,17)(H,18,20,21).
What are the key properties of 8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione?
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione has a molecular weight of 304.74 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 91980635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).