5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine

C13H14BrN3O — CID 66296448

IUPAC5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2ccc(OC)c(C)c2)ncc1Br
InChIInChI=1S/C13H14BrN3O/c1-8-6-9(4-5-11(8)18-3)12-16-7-10(14)13(15-2)17-12/h4-7H,1-3H3,(H,15,16,17)
InChIKeyYNIQBNBLYYOAKR-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.26
Rot. Bonds3

About 5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine

5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine (PubChem CID 66296448) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine
PubChem CID66296448
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2ccc(OC)c(C)c2)ncc1Br
InChIInChI=1S/C13H14BrN3O/c1-8-6-9(4-5-11(8)18-3)12-16-7-10(14)13(15-2)17-12/h4-7H,1-3H3,(H,15,16,17)
InChIKeyYNIQBNBLYYOAKR-UHFFFAOYSA-N
XLogP3.26
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine (CID 66296448) is 5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine is CNc1nc(-c2ccc(OC)c(C)c2)ncc1Br.
What is the InChIKey of 5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine?
The InChIKey is YNIQBNBLYYOAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-8-6-9(4-5-11(8)18-3)12-16-7-10(14)13(15-2)17-12/h4-7H,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine?
5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine has a molecular weight of 308.18 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66296448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).