(2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

C17H18BrN5O3 — CID 25334499

IUPAC(2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)c(Br)c1
InChIInChI=1S/C17H18BrN5O3/c1-9-5-6-12(11(18)7-9)20-15(24)10(2)23-8-19-14-13(23)16(25)22(4)17(26)21(14)3/h5-8,10H,1-4H3,(H,20,24)/t10-/m1/s1
InChIKeyICZMIRRKBVHUOH-SNVBAGLBSA-N
MW420.27 g/mol
LogP1.70
Rot. Bonds3

About (2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

(2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 25334499) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is (2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
PubChem CID25334499
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name(2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)c(Br)c1
InChIInChI=1S/C17H18BrN5O3/c1-9-5-6-12(11(18)7-9)20-15(24)10(2)23-8-19-14-13(23)16(25)22(4)17(26)21(14)3/h5-8,10H,1-4H3,(H,20,24)/t10-/m1/s1
InChIKeyICZMIRRKBVHUOH-SNVBAGLBSA-N
XLogP1.70
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)propanamide
CID 40661315
(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-(2-methylsulfanylphenyl)propanamide
CID 51140042
N-(2,5-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237381
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
N-(2,3-dichlorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 16534949
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)-N-methylpropanamide
CID 46824514
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 7856299

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The IUPAC name of (2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 25334499) is (2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.
What is the SMILES notation for (2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The canonical SMILES for (2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is Cc1ccc(NC(=O)[C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)c(Br)c1.
What is the InChIKey of (2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The InChIKey is ICZMIRRKBVHUOH-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-9-5-6-12(11(18)7-9)20-15(24)10(2)23-8-19-14-13(23)16(25)22(4)17(26)21(14)3/h5-8,10H,1-4H3,(H,20,24)/t10-/m1/s1.
What are the key properties of (2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
(2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 420.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 25334499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).