N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide

C19H23N5O6 — CID 3054136

IUPACN-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C19H23N5O6/c1-22-16-14(18(26)23(2)19(22)27)24(10-21-16)7-6-20-17(25)11-8-12(28-3)15(30-5)13(9-11)29-4/h8-10H,6-7H2,1-5H3,(H,20,25)
InChIKeyLZTLYGNBVDUTPS-UHFFFAOYSA-N
MW417.42 g/mol
LogP-0.11
Rot. Bonds7

About N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide

N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 3054136) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide
PubChem CID3054136
Molecular FormulaC19H23N5O6
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC NameN-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C19H23N5O6/c1-22-16-14(18(26)23(2)19(22)27)24(10-21-16)7-6-20-17(25)11-8-12(28-3)15(30-5)13(9-11)29-4/h8-10H,6-7H2,1-5H3,(H,20,25)
InChIKeyLZTLYGNBVDUTPS-UHFFFAOYSA-N
XLogP-0.11
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide (CID 3054136) is N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC.
What is the InChIKey of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is LZTLYGNBVDUTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-22-16-14(18(26)23(2)19(22)27)24(10-21-16)7-6-20-17(25)11-8-12(28-3)15(30-5)13(9-11)29-4/h8-10H,6-7H2,1-5H3,(H,20,25).
What are the key properties of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide?
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 417.42 g/mol, XLogP of -0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3054136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).