6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione

C17H21BrN4O4 — CID 112807483

IUPAC6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(C)Cc2cc3c(cc2Br)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C17H21BrN4O4/c1-3-4-5-22-15(19)14(16(23)20-17(22)24)21(2)8-10-6-12-13(7-11(10)18)26-9-25-12/h6-7H,3-5,8-9,19H2,1-2H3,(H,20,23,24)
InChIKeyIDHNQFNISDGJFB-UHFFFAOYSA-N
MW425.28 g/mol
LogP2.05
Rot. Bonds6

About 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione

6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione (PubChem CID 112807483) has the molecular formula C17H21BrN4O4 and a molecular weight of 425.28 g/mol. Its IUPAC name is 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione
PubChem CID112807483
Molecular FormulaC17H21BrN4O4
Molecular Weight425.28 g/mol
Exact Mass424.07
IUPAC Name6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(C)Cc2cc3c(cc2Br)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C17H21BrN4O4/c1-3-4-5-22-15(19)14(16(23)20-17(22)24)21(2)8-10-6-12-13(7-11(10)18)26-9-25-12/h6-7H,3-5,8-9,19H2,1-2H3,(H,20,23,24)
InChIKeyIDHNQFNISDGJFB-UHFFFAOYSA-N
XLogP2.05
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
CID 9115910
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide
CID 46611762
6-amino-1-butyl-5-[methyl(2-methylpropyl)amino]pyrimidine-2,4-dione
CID 47281812
6-amino-1-butyl-5-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrimidine-2,4-dione
CID 78834956
6-amino-1-butyl-5-[3-hydroxypropyl(methyl)amino]pyrimidine-2,4-dione
CID 47150405
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(5-bromo-2-pyridinyl)acetamide
CID 55500431
6-amino-1-butyl-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione
CID 78833876
(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8918138
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41145000
ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate
CID 55474866
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)-3-bromo-N-ethylbenzamide
CID 7925744

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione (CID 112807483) is 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione is CCCCn1c(N)c(N(C)Cc2cc3c(cc2Br)OCO3)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione?
The InChIKey is IDHNQFNISDGJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O4/c1-3-4-5-22-15(19)14(16(23)20-17(22)24)21(2)8-10-6-12-13(7-11(10)18)26-9-25-12/h6-7H,3-5,8-9,19H2,1-2H3,(H,20,23,24).
What are the key properties of 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione?
6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione has a molecular weight of 425.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl-methylamino]-1-butylpyrimidine-2,4-dione is sourced from PubChem (CID 112807483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).