N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide

C17H18ClN5O3 — CID 26893063

IUPACN-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18ClN5O3/c1-20(8-11-5-4-6-12(18)7-11)13(24)9-23-10-19-15-14(23)16(25)22(3)17(26)21(15)2/h4-7,10H,8-9H2,1-3H3
InChIKeyWTMAKLRWHNEMMS-UHFFFAOYSA-N
MW375.82 g/mol
LogP0.75
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide

N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide (PubChem CID 26893063) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
PubChem CID26893063
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18ClN5O3/c1-20(8-11-5-4-6-12(18)7-11)13(24)9-23-10-19-15-14(23)16(25)22(3)17(26)21(15)2/h4-7,10H,8-9H2,1-3H3
InChIKeyWTMAKLRWHNEMMS-UHFFFAOYSA-N
XLogP0.75
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16535012
N-[(3-chlorophenyl)methyl]-N-methyl-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 27795386
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8018077
N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573450
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26524655
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324059
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 40730819
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 8576499

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide (CID 26893063) is N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide is CN(Cc1cccc(Cl)c1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide?
The InChIKey is WTMAKLRWHNEMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c1-20(8-11-5-4-6-12(18)7-11)13(24)9-23-10-19-15-14(23)16(25)22(3)17(26)21(15)2/h4-7,10H,8-9H2,1-3H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide?
N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide has a molecular weight of 375.82 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide is sourced from PubChem (CID 26893063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).