N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide

C17H20ClN5O3 — CID 129289598

IUPACN-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide
SMILESCN1CN(CC(=O)NCc2ccc(Cl)cc2)c2c1n(C)c(=O)n(C)c2=O
InChIInChI=1S/C17H20ClN5O3/c1-20-10-23(14-15(20)21(2)17(26)22(3)16(14)25)9-13(24)19-8-11-4-6-12(18)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,24)
InChIKeyTZUBHOXILLEHGK-UHFFFAOYSA-N
MW377.83 g/mol
LogP0.27
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide

N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide (PubChem CID 129289598) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide
PubChem CID129289598
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide
SMILESCN1CN(CC(=O)NCc2ccc(Cl)cc2)c2c1n(C)c(=O)n(C)c2=O
InChIInChI=1S/C17H20ClN5O3/c1-20-10-23(14-15(20)21(2)17(26)22(3)16(14)25)9-13(24)19-8-11-4-6-12(18)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,24)
InChIKeyTZUBHOXILLEHGK-UHFFFAOYSA-N
XLogP0.27
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502441
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53041860
N-[(4-chlorophenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 110686501
N-[(4-chlorophenyl)methyl]-2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)acetamide
CID 53164200
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 2654996
N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 7886969
N-[(4-chlorophenyl)methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 27686969
N-[(4-chlorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 25399300
N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroindol-1-yl)acetamide
CID 2654337
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 9260123
N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111896

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide (CID 129289598) is N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide is CN1CN(CC(=O)NCc2ccc(Cl)cc2)c2c1n(C)c(=O)n(C)c2=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide?
The InChIKey is TZUBHOXILLEHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-20-10-23(14-15(20)21(2)17(26)22(3)16(14)25)9-13(24)19-8-11-4-6-12(18)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide has a molecular weight of 377.83 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxo-8H-purin-7-yl)acetamide is sourced from PubChem (CID 129289598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).