5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine

C12H11BrClN3O — CID 114073252

IUPAC5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine
SMILESCNc1ncnc(Oc2ccc(Cl)cc2C)c1Br
InChIInChI=1S/C12H11BrClN3O/c1-7-5-8(14)3-4-9(7)18-12-10(13)11(15-2)16-6-17-12/h3-6H,1-2H3,(H,15,16,17)
InChIKeyXPDBUGVNWUJFON-UHFFFAOYSA-N
MW328.60 g/mol
LogP4.03
Rot. Bonds3

About 5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine

5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine (PubChem CID 114073252) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine
PubChem CID114073252
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine
SMILESCNc1ncnc(Oc2ccc(Cl)cc2C)c1Br
InChIInChI=1S/C12H11BrClN3O/c1-7-5-8(14)3-4-9(7)18-12-10(13)11(15-2)16-6-17-12/h3-6H,1-2H3,(H,15,16,17)
InChIKeyXPDBUGVNWUJFON-UHFFFAOYSA-N
XLogP4.03
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine (CID 114073252) is 5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine is CNc1ncnc(Oc2ccc(Cl)cc2C)c1Br.
What is the InChIKey of 5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine?
The InChIKey is XPDBUGVNWUJFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c1-7-5-8(14)3-4-9(7)18-12-10(13)11(15-2)16-6-17-12/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine?
5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine has a molecular weight of 328.60 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 114073252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).