2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride

C12H13Cl2N3O — CID 3051323

IUPAC2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride
SMILESCc1cc(N)nc(COc2cccc(Cl)c2)n1.Cl
InChIInChI=1S/C12H12ClN3O.ClH/c1-8-5-11(14)16-12(15-8)7-17-10-4-2-3-9(13)6-10;/h2-6H,7H2,1H3,(H2,14,15,16);1H
InChIKeyRPRWCSCXFZMYEZ-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.02
Rot. Bonds3

About 2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride

2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride (PubChem CID 3051323) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride
PubChem CID3051323
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride
SMILESCc1cc(N)nc(COc2cccc(Cl)c2)n1.Cl
InChIInChI=1S/C12H12ClN3O.ClH/c1-8-5-11(14)16-12(15-8)7-17-10-4-2-3-9(13)6-10;/h2-6H,7H2,1H3,(H2,14,15,16);1H
InChIKeyRPRWCSCXFZMYEZ-UHFFFAOYSA-N
XLogP3.02
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride (CID 3051323) is 2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride is Cc1cc(N)nc(COc2cccc(Cl)c2)n1.Cl.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride?
The InChIKey is RPRWCSCXFZMYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O.ClH/c1-8-5-11(14)16-12(15-8)7-17-10-4-2-3-9(13)6-10;/h2-6H,7H2,1H3,(H2,14,15,16);1H.
What are the key properties of 2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride?
2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride has a molecular weight of 286.16 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 3051323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).