4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine

C14H15BrN4O — CID 125424026

IUPAC4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine
SMILESCc1cc(N2CC[C@H](Oc3cncc(Br)c3)C2)ncn1
InChIInChI=1S/C14H15BrN4O/c1-10-4-14(18-9-17-10)19-3-2-12(8-19)20-13-5-11(15)6-16-7-13/h4-7,9,12H,2-3,8H2,1H3/t12-/m0/s1
InChIKeyVNVZJGBSBSXLLI-LBPRGKRZSA-N
MW335.21 g/mol
LogP2.60
Rot. Bonds3

About 4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine

4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine (PubChem CID 125424026) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine
PubChem CID125424026
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine
SMILESCc1cc(N2CC[C@H](Oc3cncc(Br)c3)C2)ncn1
InChIInChI=1S/C14H15BrN4O/c1-10-4-14(18-9-17-10)19-3-2-12(8-19)20-13-5-11(15)6-16-7-13/h4-7,9,12H,2-3,8H2,1H3/t12-/m0/s1
InChIKeyVNVZJGBSBSXLLI-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 4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine?
The IUPAC name of 4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine (CID 125424026) is 4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine?
The canonical SMILES for 4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine is Cc1cc(N2CC[C@H](Oc3cncc(Br)c3)C2)ncn1.
What is the InChIKey of 4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine?
The InChIKey is VNVZJGBSBSXLLI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-10-4-14(18-9-17-10)19-3-2-12(8-19)20-13-5-11(15)6-16-7-13/h4-7,9,12H,2-3,8H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine?
4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-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 4-[(3S)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 125424026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).