2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide

C20H22BrN5O4 — CID 34527953

IUPAC2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)Cn2c(Br)nc3c(=O)n(C)c(=O)n(C)c32)C2CC2)cc1
InChIInChI=1S/C20H22BrN5O4/c1-23-17-16(18(28)24(2)20(23)29)22-19(21)26(17)11-15(27)25(13-6-7-13)10-12-4-8-14(30-3)9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3
InChIKeyQOOANDKBDAMUGH-UHFFFAOYSA-N
MW476.33 g/mol
LogP1.40
Rot. Bonds6

About 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide

2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 34527953) has the molecular formula C20H22BrN5O4 and a molecular weight of 476.33 g/mol. Its IUPAC name is 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID34527953
Molecular FormulaC20H22BrN5O4
Molecular Weight476.33 g/mol
Exact Mass475.09
IUPAC Name2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)Cn2c(Br)nc3c(=O)n(C)c(=O)n(C)c32)C2CC2)cc1
InChIInChI=1S/C20H22BrN5O4/c1-23-17-16(18(28)24(2)20(23)29)22-19(21)26(17)11-15(27)25(13-6-7-13)10-12-4-8-14(30-3)9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3
InChIKeyQOOANDKBDAMUGH-UHFFFAOYSA-N
XLogP1.40
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide (CID 34527953) is 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(C(=O)Cn2c(Br)nc3c(=O)n(C)c(=O)n(C)c32)C2CC2)cc1.
What is the InChIKey of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is QOOANDKBDAMUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O4/c1-23-17-16(18(28)24(2)20(23)29)22-19(21)26(17)11-15(27)25(13-6-7-13)10-12-4-8-14(30-3)9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3.
What are the key properties of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 476.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 34527953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).