5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

C13H15BrN4O — CID 59598582

IUPAC5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILESCC(C)c1cc(Br)ccc1Oc1cnc(N)nc1N
InChIInChI=1S/C13H15BrN4O/c1-7(2)9-5-8(14)3-4-10(9)19-11-6-17-13(16)18-12(11)15/h3-7H,1-2H3,(H4,15,16,17,18)
InChIKeyBAYPKKLKCSWUPN-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.32
Rot. Bonds3

About 5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (PubChem CID 59598582) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
PubChem CID59598582
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILESCC(C)c1cc(Br)ccc1Oc1cnc(N)nc1N
InChIInChI=1S/C13H15BrN4O/c1-7(2)9-5-8(14)3-4-10(9)19-11-6-17-13(16)18-12(11)15/h3-7H,1-2H3,(H4,15,16,17,18)
InChIKeyBAYPKKLKCSWUPN-UHFFFAOYSA-N
XLogP3.32
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (CID 59598582) is 5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is CC(C)c1cc(Br)ccc1Oc1cnc(N)nc1N.
What is the InChIKey of 5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The InChIKey is BAYPKKLKCSWUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-7(2)9-5-8(14)3-4-10(9)19-11-6-17-13(16)18-12(11)15/h3-7H,1-2H3,(H4,15,16,17,18).
What are the key properties of 5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine has a molecular weight of 323.19 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 59598582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).