5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine

C14H10Cl2F2N6O — CID 155744159

IUPAC5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine
SMILESCC(Nc1ncc(-c2noc(C(F)(F)Cl)n2)cn1)c1cccc(Cl)n1
InChIInChI=1S/C14H10Cl2F2N6O/c1-7(9-3-2-4-10(15)22-9)21-13-19-5-8(6-20-13)11-23-12(25-24-11)14(16,17)18/h2-7H,1H3,(H,19,20,21)
InChIKeyFMUDKADHULQMNM-UHFFFAOYSA-N
MW387.18 g/mol
LogP4.04
Rot. Bonds5

About 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine

5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine (PubChem CID 155744159) has the molecular formula C14H10Cl2F2N6O and a molecular weight of 387.18 g/mol. Its IUPAC name is 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine
PubChem CID155744159
Molecular FormulaC14H10Cl2F2N6O
Molecular Weight387.18 g/mol
Exact Mass386.03
IUPAC Name5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine
SMILESCC(Nc1ncc(-c2noc(C(F)(F)Cl)n2)cn1)c1cccc(Cl)n1
InChIInChI=1S/C14H10Cl2F2N6O/c1-7(9-3-2-4-10(15)22-9)21-13-19-5-8(6-20-13)11-23-12(25-24-11)14(16,17)18/h2-7H,1H3,(H,19,20,21)
InChIKeyFMUDKADHULQMNM-UHFFFAOYSA-N
XLogP4.04
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6-chloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
CID 155744140
N-[1-(2-methoxyphenyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
CID 155413568
5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 155744148
1-phenyl-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 164529336
1-phenyl-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]ethane-1,2-diamine;hydrochloride
CID 164529335
5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine
CID 155744156
5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole
CID 175189888
2,6-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]aniline
CID 162734297
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine
CID 162734277
3-chloro-N-(1-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 71565459
5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole
CID 175183113
5-[chloro(difluoro)methyl]-3-(2-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazole
CID 165392196

Frequently Asked Questions

What is the IUPAC name of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine (CID 155744159) is 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine is CC(Nc1ncc(-c2noc(C(F)(F)Cl)n2)cn1)c1cccc(Cl)n1.
What is the InChIKey of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine?
The InChIKey is FMUDKADHULQMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F2N6O/c1-7(9-3-2-4-10(15)22-9)21-13-19-5-8(6-20-13)11-23-12(25-24-11)14(16,17)18/h2-7H,1H3,(H,19,20,21).
What are the key properties of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine?
5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine has a molecular weight of 387.18 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 155744159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).