5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine

C15H16BrClN4O — CID 15956134

IUPAC5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
SMILESCC(C)=CCOc1cc(Nc2ncc(Br)c(N)n2)ccc1Cl
InChIInChI=1S/C15H16BrClN4O/c1-9(2)5-6-22-13-7-10(3-4-12(13)17)20-15-19-8-11(16)14(18)21-15/h3-5,7-8H,6H2,1-2H3,(H3,18,19,20,21)
InChIKeySKEQUKTUJHPBJV-UHFFFAOYSA-N
MW383.68 g/mol
LogP4.56
Rot. Bonds5

About 5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine

5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 15956134) has the molecular formula C15H16BrClN4O and a molecular weight of 383.68 g/mol. Its IUPAC name is 5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID15956134
Molecular FormulaC15H16BrClN4O
Molecular Weight383.68 g/mol
Exact Mass382.02
IUPAC Name5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
SMILESCC(C)=CCOc1cc(Nc2ncc(Br)c(N)n2)ccc1Cl
InChIInChI=1S/C15H16BrClN4O/c1-9(2)5-6-22-13-7-10(3-4-12(13)17)20-15-19-8-11(16)14(18)21-15/h3-5,7-8H,6H2,1-2H3,(H3,18,19,20,21)
InChIKeySKEQUKTUJHPBJV-UHFFFAOYSA-N
XLogP4.56
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.68
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine (CID 15956134) is 5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine is CC(C)=CCOc1cc(Nc2ncc(Br)c(N)n2)ccc1Cl.
What is the InChIKey of 5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is SKEQUKTUJHPBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4O/c1-9(2)5-6-22-13-7-10(3-4-12(13)17)20-15-19-8-11(16)14(18)21-15/h3-5,7-8H,6H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 383.68 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 15956134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).