N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide

C16H18BrFN4O3 — CID 46611762

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide
SMILESCCCCn1c(N)c(N(C)C(=O)c2cc(F)ccc2Br)c(=O)[nH]c1=O
InChIInChI=1S/C16H18BrFN4O3/c1-3-4-7-22-13(19)12(14(23)20-16(22)25)21(2)15(24)10-8-9(18)5-6-11(10)17/h5-6,8H,3-4,7,19H2,1-2H3,(H,20,23,25)
InChIKeyMYLKTGATOGSNII-UHFFFAOYSA-N
MW413.25 g/mol
LogP2.10
Rot. Bonds5

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide (PubChem CID 46611762) has the molecular formula C16H18BrFN4O3 and a molecular weight of 413.25 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide
PubChem CID46611762
Molecular FormulaC16H18BrFN4O3
Molecular Weight413.25 g/mol
Exact Mass412.05
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide
SMILESCCCCn1c(N)c(N(C)C(=O)c2cc(F)ccc2Br)c(=O)[nH]c1=O
InChIInChI=1S/C16H18BrFN4O3/c1-3-4-7-22-13(19)12(14(23)20-16(22)25)21(2)15(24)10-8-9(18)5-6-11(10)17/h5-6,8H,3-4,7,19H2,1-2H3,(H,20,23,25)
InChIKeyMYLKTGATOGSNII-UHFFFAOYSA-N
XLogP2.10
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 55376996
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-N-butyl-5-methoxybenzamide
CID 26185525
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide
CID 26205740
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluorophenoxy)-N,2-dimethylpropanamide
CID 86977286
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(trifluoromethyl)benzamide
CID 8917928
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide
CID 55339298
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-fluoro-N-methylanilino)acetamide
CID 55839982
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
CID 55504618
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 55339136
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-methylacetamide
CID 8918069
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3,4,5-trimethoxy-N-methylbenzamide
CID 8917987
6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione
CID 112807483

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide (CID 46611762) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide is CCCCn1c(N)c(N(C)C(=O)c2cc(F)ccc2Br)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide?
The InChIKey is MYLKTGATOGSNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O3/c1-3-4-7-22-13(19)12(14(23)20-16(22)25)21(2)15(24)10-8-9(18)5-6-11(10)17/h5-6,8H,3-4,7,19H2,1-2H3,(H,20,23,25).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide has a molecular weight of 413.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 46611762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).