2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride

C12H13BrClN3O — CID 3025145

IUPAC2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride
SMILESCc1cc(N)nc(COc2ccccc2Br)n1.Cl
InChIInChI=1S/C12H12BrN3O.ClH/c1-8-6-11(14)16-12(15-8)7-17-10-5-3-2-4-9(10)13;/h2-6H,7H2,1H3,(H2,14,15,16);1H
InChIKeyPBEXGKJTWIBFDH-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.13
Rot. Bonds3

About 2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride

2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride (PubChem CID 3025145) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride
PubChem CID3025145
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride
SMILESCc1cc(N)nc(COc2ccccc2Br)n1.Cl
InChIInChI=1S/C12H12BrN3O.ClH/c1-8-6-11(14)16-12(15-8)7-17-10-5-3-2-4-9(10)13;/h2-6H,7H2,1H3,(H2,14,15,16);1H
InChIKeyPBEXGKJTWIBFDH-UHFFFAOYSA-N
XLogP3.13
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride (CID 3025145) is 2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride is Cc1cc(N)nc(COc2ccccc2Br)n1.Cl.
What is the InChIKey of 2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride?
The InChIKey is PBEXGKJTWIBFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O.ClH/c1-8-6-11(14)16-12(15-8)7-17-10-5-3-2-4-9(10)13;/h2-6H,7H2,1H3,(H2,14,15,16);1H.
What are the key properties of 2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride?
2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride has a molecular weight of 330.61 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 3025145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).