6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine

C21H29Cl2N3O — CID 154112431

IUPAC6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine
SMILESCCCCCCCCc1c(N)nc(CCC)nc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H29Cl2N3O/c1-3-5-6-7-8-9-11-16-20(24)25-19(10-4-2)26-21(16)27-18-13-12-15(22)14-17(18)23/h12-14H,3-11H2,1-2H3,(H2,24,25,26)
InChIKeyUBUWNDMHASQOLG-UHFFFAOYSA-N
MW410.39 g/mol
LogP7.01
Rot. Bonds11

About 6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine

6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine (PubChem CID 154112431) has the molecular formula C21H29Cl2N3O and a molecular weight of 410.39 g/mol. Its IUPAC name is 6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine
PubChem CID154112431
Molecular FormulaC21H29Cl2N3O
Molecular Weight410.39 g/mol
Exact Mass409.17
IUPAC Name6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine
SMILESCCCCCCCCc1c(N)nc(CCC)nc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H29Cl2N3O/c1-3-5-6-7-8-9-11-16-20(24)25-19(10-4-2)26-21(16)27-18-13-12-15(22)14-17(18)23/h12-14H,3-11H2,1-2H3,(H2,24,25,26)
InChIKeyUBUWNDMHASQOLG-UHFFFAOYSA-N
XLogP7.01
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 57.01
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

5-bromo-6-(2,4-dichlorophenoxy)-2-octylpyrimidin-4-amine
CID 154263544
6-(2,4-dichlorophenoxy)-2-propylpyrimidin-4-amine
CID 80950356
6-(2-chloro-4-fluorophenoxy)-5-methyl-2-propylpyrimidin-4-amine
CID 80988993
6-chloro-5-octyl-2-propylpyrimidin-4-amine
CID 154161263
6-(5-bromo-2-chlorophenoxy)-5-methyl-2-propylpyrimidin-4-amine
CID 80991140
4-chloro-6-(2,4-dichlorophenoxy)-5-propylpyrimidine
CID 63735554
6-chloro-3-heptyl-4-phenylquinolin-2-amine
CID 174265531
4-N-(2,4-dichlorophenyl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80975992
6-(3,4-difluorophenoxy)-5-methyl-2-propylpyrimidin-4-amine
CID 80988630
2,6-dichloro-4,8-bis(2,4-dichlorophenoxy)pyrimido[5,4-d]pyrimidine
CID 13059758
6-butoxy-5-methyl-2-propylpyrimidin-4-amine
CID 80989223
6-(2,5-dichlorophenyl)sulfanyl-5-methyl-2-propylpyrimidin-4-amine
CID 80989994

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine?
The IUPAC name of 6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine (CID 154112431) is 6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine?
The canonical SMILES for 6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine is CCCCCCCCc1c(N)nc(CCC)nc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine?
The InChIKey is UBUWNDMHASQOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O/c1-3-5-6-7-8-9-11-16-20(24)25-19(10-4-2)26-21(16)27-18-13-12-15(22)14-17(18)23/h12-14H,3-11H2,1-2H3,(H2,24,25,26).
What are the key properties of 6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine?
6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine has a molecular weight of 410.39 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenoxy)-5-octyl-2-propylpyrimidin-4-amine is sourced from PubChem (CID 154112431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).