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

C18H22BrCl2N3O — CID 154263544

IUPAC5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine
SMILESCCCCCCCCc1nc(N)c(Br)c(Oc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H22BrCl2N3O/c1-2-3-4-5-6-7-8-15-23-17(22)16(19)18(24-15)25-14-10-9-12(20)11-13(14)21/h9-11H,2-8H2,1H3,(H2,22,23,24)
InChIKeyUKEVFJFUCNBYNA-UHFFFAOYSA-N
MW447.20 g/mol
LogP6.82
Rot. Bonds9

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

5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine (PubChem CID 154263544) has the molecular formula C18H22BrCl2N3O and a molecular weight of 447.20 g/mol. Its IUPAC name is 5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine
PubChem CID154263544
Molecular FormulaC18H22BrCl2N3O
Molecular Weight447.20 g/mol
Exact Mass445.03
IUPAC Name5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine
SMILESCCCCCCCCc1nc(N)c(Br)c(Oc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H22BrCl2N3O/c1-2-3-4-5-6-7-8-15-23-17(22)16(19)18(24-15)25-14-10-9-12(20)11-13(14)21/h9-11H,2-8H2,1H3,(H2,22,23,24)
InChIKeyUKEVFJFUCNBYNA-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

6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine
CID 154112431
5-bromo-2-octyl-6-phenoxypyrimidin-4-amine
CID 154106999
6-(2,4-dichlorophenoxy)-2-propylpyrimidin-4-amine
CID 80950356
6-(2-chloro-4-fluorophenoxy)-5-methyl-2-propylpyrimidin-4-amine
CID 80988993
6-(5-bromo-2-chlorophenoxy)-5-methyl-2-propylpyrimidin-4-amine
CID 80991140
5-bromo-6-(2,4-dichlorophenoxy)-4-methylpyridin-3-amine
CID 104507237
2,6-dichloro-4,8-bis(2,4-dichlorophenoxy)pyrimido[5,4-d]pyrimidine
CID 13059758
5-bromo-2-(2,4-dichlorophenoxy)pyridin-3-amine
CID 61228293
6-(4-bromo-2-chlorophenoxy)-2-propylpyrimidin-4-amine
CID 80949627
6-octadecyl-1,3,5-triazine-2,4-diamine
CID 154108733
5-chloro-2-decoxyaniline
CID 55187694
5-butyl-2-(2,4-dichlorophenoxy)phenol
CID 25023960

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine?
The IUPAC name of 5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine (CID 154263544) is 5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine is CCCCCCCCc1nc(N)c(Br)c(Oc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine?
The InChIKey is UKEVFJFUCNBYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrCl2N3O/c1-2-3-4-5-6-7-8-15-23-17(22)16(19)18(24-15)25-14-10-9-12(20)11-13(14)21/h9-11H,2-8H2,1H3,(H2,22,23,24).
What are the key properties of 5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine?
5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-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-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine is sourced from PubChem (CID 154263544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).