2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide

C16H14Cl3N5O3 — CID 16534950

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H14Cl3N5O3/c1-7(14(25)21-11-5-9(18)8(17)4-10(11)19)24-6-20-13-12(24)15(26)23(3)16(27)22(13)2/h4-7H,1-3H3,(H,21,25)
InChIKeyLRRHBIHWASOQNE-UHFFFAOYSA-N
MW430.68 g/mol
LogP2.59
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 16534950) has the molecular formula C16H14Cl3N5O3 and a molecular weight of 430.68 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID16534950
Molecular FormulaC16H14Cl3N5O3
Molecular Weight430.68 g/mol
Exact Mass429.02
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H14Cl3N5O3/c1-7(14(25)21-11-5-9(18)8(17)4-10(11)19)24-6-20-13-12(24)15(26)23(3)16(27)22(13)2/h4-7H,1-3H3,(H,21,25)
InChIKeyLRRHBIHWASOQNE-UHFFFAOYSA-N
XLogP2.59
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 16534949
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)propanamide
CID 40661315
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042
N-(2,5-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237381
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
(2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 25334499
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17454283
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide (CID 16534950) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide is CC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is LRRHBIHWASOQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N5O3/c1-7(14(25)21-11-5-9(18)8(17)4-10(11)19)24-6-20-13-12(24)15(26)23(3)16(27)22(13)2/h4-7H,1-3H3,(H,21,25).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 430.68 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 16534950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).