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

C16H20BrN3O — CID 66296011

IUPAC5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(-c2cccc(COC)c2)nc(C(C)C)c1Br
InChIInChI=1S/C16H20BrN3O/c1-10(2)14-13(17)16(18-3)20-15(19-14)12-7-5-6-11(8-12)9-21-4/h5-8,10H,9H2,1-4H3,(H,18,19,20)
InChIKeyIBBGAWSPXFEFNV-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.22
Rot. Bonds5

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

5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66296011) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
PubChem CID66296011
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(-c2cccc(COC)c2)nc(C(C)C)c1Br
InChIInChI=1S/C16H20BrN3O/c1-10(2)14-13(17)16(18-3)20-15(19-14)12-7-5-6-11(8-12)9-21-4/h5-8,10H,9H2,1-4H3,(H,18,19,20)
InChIKeyIBBGAWSPXFEFNV-UHFFFAOYSA-N
XLogP4.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine (CID 66296011) is 5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine is CNc1nc(-c2cccc(COC)c2)nc(C(C)C)c1Br.
What is the InChIKey of 5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is IBBGAWSPXFEFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-10(2)14-13(17)16(18-3)20-15(19-14)12-7-5-6-11(8-12)9-21-4/h5-8,10H,9H2,1-4H3,(H,18,19,20).
What are the key properties of 5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine?
5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 350.26 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(methoxymethyl)phenyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66296011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).