1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

C17H18BrN3O5 — CID 102589131

IUPAC1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CN)COC2(c2cccc(Br)c2)[C@@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C17H18BrN3O5/c1-9-6-21(15(24)20-12(9)22)14-17(10-3-2-4-11(18)5-10)13(23)16(7-19,26-14)8-25-17/h2-6,13-14,23H,7-8,19H2,1H3,(H,20,22,24)/t13-,14-,16+,17?/m1/s1
InChIKeyGTMVFRFYVWRTQB-UBQZAYPESA-N
MW424.25 g/mol
LogP0.12
Rot. Bonds3

About 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 102589131) has the molecular formula C17H18BrN3O5 and a molecular weight of 424.25 g/mol. Its IUPAC name is 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID102589131
Molecular FormulaC17H18BrN3O5
Molecular Weight424.25 g/mol
Exact Mass423.04
IUPAC Name1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CN)COC2(c2cccc(Br)c2)[C@@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C17H18BrN3O5/c1-9-6-21(15(24)20-12(9)22)14-17(10-3-2-4-11(18)5-10)13(23)16(7-19,26-14)8-25-17/h2-6,13-14,23H,7-8,19H2,1H3,(H,20,22,24)/t13-,14-,16+,17?/m1/s1
InChIKeyGTMVFRFYVWRTQB-UBQZAYPESA-N
XLogP0.12
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

[(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
CID 158956742
1-[(2S,5R)-5-(hydroxymethyl)-5-phenyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102285706
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333774
1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 121487533
1-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 138485351
1-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 132558163
1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 20752089

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (CID 102589131) is 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@]3(CN)COC2(c2cccc(Br)c2)[C@@H]3O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is GTMVFRFYVWRTQB-UBQZAYPESA-N. The full InChI is InChI=1S/C17H18BrN3O5/c1-9-6-21(15(24)20-12(9)22)14-17(10-3-2-4-11(18)5-10)13(23)16(7-19,26-14)8-25-17/h2-6,13-14,23H,7-8,19H2,1H3,(H,20,22,24)/t13-,14-,16+,17?/m1/s1.
What are the key properties of 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 424.25 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102589131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).