4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide

C18H21N5O3 — CID 14000459

IUPAC4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(C(N)=O)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C18H21N5O3/c1-3-9-22-16-13(17(25)23(10-4-2)18(22)26)20-15(21-16)12-7-5-11(6-8-12)14(19)24/h5-8H,3-4,9-10H2,1-2H3,(H2,19,24)(H,20,21)
InChIKeyOSNDCSGQAUQGAK-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.47
Rot. Bonds6

About 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide

4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide (PubChem CID 14000459) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide.

Molecular Properties

Compound Name4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide
PubChem CID14000459
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(C(N)=O)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C18H21N5O3/c1-3-9-22-16-13(17(25)23(10-4-2)18(22)26)20-15(21-16)12-7-5-11(6-8-12)14(19)24/h5-8H,3-4,9-10H2,1-2H3,(H2,19,24)(H,20,21)
InChIKeyOSNDCSGQAUQGAK-UHFFFAOYSA-N
XLogP1.47
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide?
The IUPAC name of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide (CID 14000459) is 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide.
What is the SMILES notation for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide?
The canonical SMILES for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide is CCCn1c(=O)c2[nH]c(-c3ccc(C(N)=O)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide?
The InChIKey is OSNDCSGQAUQGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-3-9-22-16-13(17(25)23(10-4-2)18(22)26)20-15(21-16)12-7-5-11(6-8-12)14(19)24/h5-8H,3-4,9-10H2,1-2H3,(H2,19,24)(H,20,21).
What are the key properties of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide?
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide has a molecular weight of 355.40 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzamide is sourced from PubChem (CID 14000459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).