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

C14H15BrN4O — CID 125424012

IUPAC2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CC[C@H](Oc3cncc(Br)c3)C2)n1
InChIInChI=1S/C14H15BrN4O/c1-10-2-4-17-14(18-10)19-5-3-12(9-19)20-13-6-11(15)7-16-8-13/h2,4,6-8,12H,3,5,9H2,1H3/t12-/m0/s1
InChIKeyVCQRKDCQBPWFEQ-LBPRGKRZSA-N
MW335.21 g/mol
LogP2.60
Rot. Bonds3

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

2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine (PubChem CID 125424012) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine
PubChem CID125424012
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CC[C@H](Oc3cncc(Br)c3)C2)n1
InChIInChI=1S/C14H15BrN4O/c1-10-2-4-17-14(18-10)19-5-3-12(9-19)20-13-6-11(15)7-16-8-13/h2,4,6-8,12H,3,5,9H2,1H3/t12-/m0/s1
InChIKeyVCQRKDCQBPWFEQ-LBPRGKRZSA-N
XLogP2.60
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine?
The IUPAC name of 2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine (CID 125424012) is 2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine is Cc1ccnc(N2CC[C@H](Oc3cncc(Br)c3)C2)n1.
What is the InChIKey of 2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine?
The InChIKey is VCQRKDCQBPWFEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-10-2-4-17-14(18-10)19-5-3-12(9-19)20-13-6-11(15)7-16-8-13/h2,4,6-8,12H,3,5,9H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine?
2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine has a molecular weight of 335.21 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 125424012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).