N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C17H17Cl2N5O3 — CID 26524655

IUPACN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N5O3/c1-9(11-5-4-10(18)6-12(11)19)21-13(25)7-24-8-20-15-14(24)16(26)23(3)17(27)22(15)2/h4-6,8-9H,7H2,1-3H3,(H,21,25)/t9-/m0/s1
InChIKeyPNHUWKLGVVXAOZ-VIFPVBQESA-N
MW410.26 g/mol
LogP1.62
Rot. Bonds4

About N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 26524655) has the molecular formula C17H17Cl2N5O3 and a molecular weight of 410.26 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID26524655
Molecular FormulaC17H17Cl2N5O3
Molecular Weight410.26 g/mol
Exact Mass409.07
IUPAC NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N5O3/c1-9(11-5-4-10(18)6-12(11)19)21-13(25)7-24-8-20-15-14(24)16(26)23(3)17(27)22(15)2/h4-6,8-9H,7H2,1-3H3,(H,21,25)/t9-/m0/s1
InChIKeyPNHUWKLGVVXAOZ-VIFPVBQESA-N
XLogP1.62
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide with MolForge

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Related Compounds

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7856266
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 46821406
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51175104
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,4,6-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635861
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26921561
N-(1-amino-4-methylpentan-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 119587584
5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide
CID 4010068
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7757106

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 26524655) is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is C[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is PNHUWKLGVVXAOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17Cl2N5O3/c1-9(11-5-4-10(18)6-12(11)19)21-13(25)7-24-8-20-15-14(24)16(26)23(3)17(27)22(15)2/h4-6,8-9H,7H2,1-3H3,(H,21,25)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 410.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 26524655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).