6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine

C13H15BrN4O — CID 80876304

IUPAC6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine
SMILESCNc1ncnc(Oc2cncc(Br)c2)c1C(C)C
InChIInChI=1S/C13H15BrN4O/c1-8(2)11-12(15-3)17-7-18-13(11)19-10-4-9(14)5-16-6-10/h4-8H,1-3H3,(H,15,17,18)
InChIKeyQPUKFOCBBYATPY-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.59
Rot. Bonds4

About 6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine

6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine (PubChem CID 80876304) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine
PubChem CID80876304
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine
SMILESCNc1ncnc(Oc2cncc(Br)c2)c1C(C)C
InChIInChI=1S/C13H15BrN4O/c1-8(2)11-12(15-3)17-7-18-13(11)19-10-4-9(14)5-16-6-10/h4-8H,1-3H3,(H,15,17,18)
InChIKeyQPUKFOCBBYATPY-UHFFFAOYSA-N
XLogP3.59
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine (CID 80876304) is 6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine is CNc1ncnc(Oc2cncc(Br)c2)c1C(C)C.
What is the InChIKey of 6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is QPUKFOCBBYATPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-8(2)11-12(15-3)17-7-18-13(11)19-10-4-9(14)5-16-6-10/h4-8H,1-3H3,(H,15,17,18).
What are the key properties of 6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine?
6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 323.19 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-3-pyridinyl)oxy]-N-methyl-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80876304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).