5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine

C18H22BrCl2N3O — CID 154110282

IUPAC5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine
SMILESCCCCCCCCc1nc(N)nc(Oc2ccc(Cl)cc2Cl)c1Br
InChIInChI=1S/C18H22BrCl2N3O/c1-2-3-4-5-6-7-8-14-16(19)17(24-18(22)23-14)25-15-10-9-12(20)11-13(15)21/h9-11H,2-8H2,1H3,(H2,22,23,24)
InChIKeyORYOXAHXPZRRIT-UHFFFAOYSA-N
MW447.20 g/mol
LogP6.82
Rot. Bonds9

About 5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine

5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine (PubChem CID 154110282) has the molecular formula C18H22BrCl2N3O and a molecular weight of 447.20 g/mol. Its IUPAC name is 5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine
PubChem CID154110282
Molecular FormulaC18H22BrCl2N3O
Molecular Weight447.20 g/mol
Exact Mass445.03
IUPAC Name5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine
SMILESCCCCCCCCc1nc(N)nc(Oc2ccc(Cl)cc2Cl)c1Br
InChIInChI=1S/C18H22BrCl2N3O/c1-2-3-4-5-6-7-8-14-16(19)17(24-18(22)23-14)25-15-10-9-12(20)11-13(15)21/h9-11H,2-8H2,1H3,(H2,22,23,24)
InChIKeyORYOXAHXPZRRIT-UHFFFAOYSA-N
XLogP6.82
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.20
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 1483213
CID 1483213
CID 1483227
CID 1483227
CID 14724240
CID 14724240
CID 1483262
CID 1483262
CID 911258
CID 911258
CID 1627975
CID 1627975
CID 776460
CID 776460
CID 112724303
CID 112724303
CID 4669089
CID 4669089
CID 62477266
CID 62477266
CID 80866631
CID 80866631
CID 82719505
CID 82719505

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine (CID 154110282) is 5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine is CCCCCCCCc1nc(N)nc(Oc2ccc(Cl)cc2Cl)c1Br.
What is the InChIKey of 5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine?
The InChIKey is ORYOXAHXPZRRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrCl2N3O/c1-2-3-4-5-6-7-8-14-16(19)17(24-18(22)23-14)25-15-10-9-12(20)11-13(15)21/h9-11H,2-8H2,1H3,(H2,22,23,24).
What are the key properties of 5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine?
5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine has a molecular weight of 447.20 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine is sourced from PubChem (CID 154110282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).