2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine

C13H12BrClN4O — CID 139028724

IUPAC2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine
SMILESClc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1
InChIInChI=1S/C13H12BrClN4O/c14-11-7-16-3-1-12(11)20-10-2-4-19(8-10)13-17-5-9(15)6-18-13/h1,3,5-7,10H,2,4,8H2
InChIKeyRXICHRZTBSPMBB-UHFFFAOYSA-N
MW355.62 g/mol
LogP2.95
Rot. Bonds3

About 2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine

2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine (PubChem CID 139028724) has the molecular formula C13H12BrClN4O and a molecular weight of 355.62 g/mol. Its IUPAC name is 2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine.

Molecular Properties

Compound Name2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine
PubChem CID139028724
Molecular FormulaC13H12BrClN4O
Molecular Weight355.62 g/mol
Exact Mass353.99
IUPAC Name2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine
SMILESClc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1
InChIInChI=1S/C13H12BrClN4O/c14-11-7-16-3-1-12(11)20-10-2-4-19(8-10)13-17-5-9(15)6-18-13/h1,3,5-7,10H,2,4,8H2
InChIKeyRXICHRZTBSPMBB-UHFFFAOYSA-N
XLogP2.95
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-(3-methoxypyrrolidin-1-yl)pyrimidine
CID 126853062
2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine
CID 139027125
2-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]pyrazine
CID 166605850
3,5-dichloro-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]oxypyridine
CID 20701175
3-chloro-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]oxypyridine
CID 166605932
2-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]oxy-5-methylpyrimidine
CID 172900064
5-chloro-2-(3-methylpyrrolidin-1-yl)pyrimidine
CID 126993949
1-(5-chloropyrimidin-2-yl)pyrrolidin-3-ol
CID 66569913
7-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]thieno[3,2-b]pyridine
CID 166603629
1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde
CID 163918464
[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 138988998
6-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166603493

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine?
The IUPAC name of 2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine (CID 139028724) is 2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine.
What is the SMILES notation for 2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine?
The canonical SMILES for 2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine is Clc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1.
What is the InChIKey of 2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine?
The InChIKey is RXICHRZTBSPMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O/c14-11-7-16-3-1-12(11)20-10-2-4-19(8-10)13-17-5-9(15)6-18-13/h1,3,5-7,10H,2,4,8H2.
What are the key properties of 2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine?
2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine has a molecular weight of 355.62 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-5-chloropyrimidine is sourced from PubChem (CID 139028724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).