5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine

C12H16BrN5 — CID 66296976

IUPAC5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(-c2cncn2C)nc(C(C)C)c1Br
InChIInChI=1S/C12H16BrN5/c1-7(2)10-9(13)12(14-3)17-11(16-10)8-5-15-6-18(8)4/h5-7H,1-4H3,(H,14,16,17)
InChIKeyWZOOYOFNAKNJSL-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.80
Rot. Bonds3

About 5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine

5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66296976) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID66296976
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(-c2cncn2C)nc(C(C)C)c1Br
InChIInChI=1S/C12H16BrN5/c1-7(2)10-9(13)12(14-3)17-11(16-10)8-5-15-6-18(8)4/h5-7H,1-4H3,(H,14,16,17)
InChIKeyWZOOYOFNAKNJSL-UHFFFAOYSA-N
XLogP2.80
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine (CID 66296976) is 5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine is CNc1nc(-c2cncn2C)nc(C(C)C)c1Br.
What is the InChIKey of 5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is WZOOYOFNAKNJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-7(2)10-9(13)12(14-3)17-11(16-10)8-5-15-6-18(8)4/h5-7H,1-4H3,(H,14,16,17).
What are the key properties of 5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine?
5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 310.20 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-2-(3-methylimidazol-4-yl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66296976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).