2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine

C16H18BrN3O2 — CID 163346232

IUPAC2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine
SMILESCOc1cnc(OC2CCN(Cc3ccc(Br)cc3)C2)nc1
InChIInChI=1S/C16H18BrN3O2/c1-21-15-8-18-16(19-9-15)22-14-6-7-20(11-14)10-12-2-4-13(17)5-3-12/h2-5,8-9,14H,6-7,10-11H2,1H3
InChIKeyZPEYDQGYTTYYMU-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.90
Rot. Bonds5

About 2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine

2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine (PubChem CID 163346232) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine
PubChem CID163346232
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine
SMILESCOc1cnc(OC2CCN(Cc3ccc(Br)cc3)C2)nc1
InChIInChI=1S/C16H18BrN3O2/c1-21-15-8-18-16(19-9-15)22-14-6-7-20(11-14)10-12-2-4-13(17)5-3-12/h2-5,8-9,14H,6-7,10-11H2,1H3
InChIKeyZPEYDQGYTTYYMU-UHFFFAOYSA-N
XLogP2.90
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine
CID 163350527
5-[[3-(5-methoxypyrimidin-2-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole
CID 163350350
2-(1-benzylpyrrolidin-3-yl)oxy-5-bromopyridine
CID 62918212
N-ethyl-2-[3-(5-methoxypyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
CID 163350806
2-[1-(3-chloro-4-pyridinyl)pyrrolidin-3-yl]oxy-5-methoxypyrimidine
CID 163345883
2-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]oxy-5-methoxypyrimidine
CID 171701129
2-[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-5-methoxypyrimidine
CID 163348119
N-(4-fluorophenyl)-2-[3-(5-methoxypyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
CID 163350759
2-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]oxy-5-methoxypyrimidine
CID 163345881
4-[[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 154580773
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 155160735
5-bromo-2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidine
CID 134521035

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine (CID 163346232) is 2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine is COc1cnc(OC2CCN(Cc3ccc(Br)cc3)C2)nc1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine?
The InChIKey is ZPEYDQGYTTYYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-21-15-8-18-16(19-9-15)22-14-6-7-20(11-14)10-12-2-4-13(17)5-3-12/h2-5,8-9,14H,6-7,10-11H2,1H3.
What are the key properties of 2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine?
2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine has a molecular weight of 364.24 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine is sourced from PubChem (CID 163346232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).