N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide

C21H20N6O3 — CID 648426

IUPACN-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)c2ccccn2)n(C)c1=O
InChIInChI=1S/C21H20N6O3/c1-24-19-18(20(29)25(2)21(24)30)26(14-23-19)13-17(28)27(16-10-6-7-11-22-16)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyFYWLRYXTDCBFCZ-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.06
Rot. Bonds5

About N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide

N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide (PubChem CID 648426) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide
PubChem CID648426
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)c2ccccn2)n(C)c1=O
InChIInChI=1S/C21H20N6O3/c1-24-19-18(20(29)25(2)21(24)30)26(14-23-19)13-17(28)27(16-10-6-7-11-22-16)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyFYWLRYXTDCBFCZ-UHFFFAOYSA-N
XLogP1.06
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide?
The IUPAC name of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide (CID 648426) is N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide?
The canonical SMILES for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide is Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)c2ccccn2)n(C)c1=O.
What is the InChIKey of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide?
The InChIKey is FYWLRYXTDCBFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-24-19-18(20(29)25(2)21(24)30)26(14-23-19)13-17(28)27(16-10-6-7-11-22-16)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide?
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide has a molecular weight of 404.43 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide is sourced from PubChem (CID 648426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).