N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

C16H15BrFN5O3 — CID 52702703

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)NCc1cc(F)ccc1Br)c(=O)n2C
InChIInChI=1S/C16H15BrFN5O3/c1-21-8-20-14-13(21)15(25)23(16(26)22(14)2)7-12(24)19-6-9-5-10(18)3-4-11(9)17/h3-5,8H,6-7H2,1-2H3,(H,19,24)
InChIKeyIBWYDNRSIAPZIZ-UHFFFAOYSA-N
MW424.23 g/mol
LogP0.65
Rot. Bonds4

About N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 52702703) has the molecular formula C16H15BrFN5O3 and a molecular weight of 424.23 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID52702703
Molecular FormulaC16H15BrFN5O3
Molecular Weight424.23 g/mol
Exact Mass423.03
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)NCc1cc(F)ccc1Br)c(=O)n2C
InChIInChI=1S/C16H15BrFN5O3/c1-21-8-20-14-13(21)15(25)23(16(26)22(14)2)7-12(24)19-6-9-5-10(18)3-4-11(9)17/h3-5,8H,6-7H2,1-2H3,(H,19,24)
InChIKeyIBWYDNRSIAPZIZ-UHFFFAOYSA-N
XLogP0.65
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38294658
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 25352496
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]acetamide
CID 55843738
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 55953546
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
CID 119494937
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (CID 52702703) is N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is Cn1cnc2c1c(=O)n(CC(=O)NCc1cc(F)ccc1Br)c(=O)n2C.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is IBWYDNRSIAPZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN5O3/c1-21-8-20-14-13(21)15(25)23(16(26)22(14)2)7-12(24)19-6-9-5-10(18)3-4-11(9)17/h3-5,8H,6-7H2,1-2H3,(H,19,24).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 424.23 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 52702703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).