N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide

C16H17N5O3 — CID 90855996

IUPACN-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C16H17N5O3/c1-9(22)17-11-7-5-10(6-8-11)13-18-14-12(19(13)2)15(23)21(4)16(24)20(14)3/h5-8H,1-4H3,(H,17,22)
InChIKeyJAGHOAZPSKSXRC-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.60
Rot. Bonds2

About N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide

N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide (PubChem CID 90855996) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
PubChem CID90855996
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC NameN-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C16H17N5O3/c1-9(22)17-11-7-5-10(6-8-11)13-18-14-12(19(13)2)15(23)21(4)16(24)20(14)3/h5-8H,1-4H3,(H,17,22)
InChIKeyJAGHOAZPSKSXRC-UHFFFAOYSA-N
XLogP0.60
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
CID 57333958
4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
CID 59749118
1,3,7-trimethyl-8-(6-methyl-3-pyridinyl)purine-2,6-dione
CID 167483189
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea
CID 72915812
8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione
CID 154720015
1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione
CID 175188043
N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 100994564
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
N-[4-(5,7-dimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl)sulfonylphenyl]acetamide
CID 46335425
8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine
CID 20562658
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide?
The IUPAC name of N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide (CID 90855996) is N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1.
What is the InChIKey of N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide?
The InChIKey is JAGHOAZPSKSXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-9(22)17-11-7-5-10(6-8-11)13-18-14-12(19(13)2)15(23)21(4)16(24)20(14)3/h5-8H,1-4H3,(H,17,22).
What are the key properties of N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide?
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide has a molecular weight of 327.34 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide is sourced from PubChem (CID 90855996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).