N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide

C21H19N5O3 — CID 57399498

IUPACN-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
SMILESCn1c(=O)c2c(nc(-c3cccc(NC(=O)c4ccccc4)c3)n2C)n(C)c1=O
InChIInChI=1S/C21H19N5O3/c1-24-16-18(25(2)21(29)26(3)20(16)28)23-17(24)14-10-7-11-15(12-14)22-19(27)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,22,27)
InChIKeyRPBAHXBCGDMGJN-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.89
Rot. Bonds3

About N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide

N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide (PubChem CID 57399498) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
PubChem CID57399498
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC NameN-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
SMILESCn1c(=O)c2c(nc(-c3cccc(NC(=O)c4ccccc4)c3)n2C)n(C)c1=O
InChIInChI=1S/C21H19N5O3/c1-24-16-18(25(2)21(29)26(3)20(16)28)23-17(24)14-10-7-11-15(12-14)22-19(27)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,22,27)
InChIKeyRPBAHXBCGDMGJN-UHFFFAOYSA-N
XLogP1.89
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide?
The IUPAC name of N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide (CID 57399498) is N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide.
What is the SMILES notation for N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide?
The canonical SMILES for N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide is Cn1c(=O)c2c(nc(-c3cccc(NC(=O)c4ccccc4)c3)n2C)n(C)c1=O.
What is the InChIKey of N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide?
The InChIKey is RPBAHXBCGDMGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-24-16-18(25(2)21(29)26(3)20(16)28)23-17(24)14-10-7-11-15(12-14)22-19(27)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,22,27).
What are the key properties of N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide?
N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide has a molecular weight of 389.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide is sourced from PubChem (CID 57399498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).