N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

C14H9Cl2F3N6O — CID 155744131

IUPACN-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ncc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2F3N6O/c1-6(10-9(16)2-8(15)5-20-10)23-13-21-3-7(4-22-13)11-24-12(26-25-11)14(17,18)19/h2-6H,1H3,(H,21,22,23)
InChIKeyXDHYTFWIIVXMQZ-UHFFFAOYSA-N
MW405.17 g/mol
LogP4.42
Rot. Bonds4

About N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (PubChem CID 155744131) has the molecular formula C14H9Cl2F3N6O and a molecular weight of 405.17 g/mol. Its IUPAC name is N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
PubChem CID155744131
Molecular FormulaC14H9Cl2F3N6O
Molecular Weight405.17 g/mol
Exact Mass404.02
IUPAC NameN-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ncc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2F3N6O/c1-6(10-9(16)2-8(15)5-20-10)23-13-21-3-7(4-22-13)11-24-12(26-25-11)14(17,18)19/h2-6H,1H3,(H,21,22,23)
InChIKeyXDHYTFWIIVXMQZ-UHFFFAOYSA-N
XLogP4.42
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.17
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (CID 155744131) is N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is CC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ncc(Cl)cc1Cl.
What is the InChIKey of N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The InChIKey is XDHYTFWIIVXMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N6O/c1-6(10-9(16)2-8(15)5-20-10)23-13-21-3-7(4-22-13)11-24-12(26-25-11)14(17,18)19/h2-6H,1H3,(H,21,22,23).
What are the key properties of N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine has a molecular weight of 405.17 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dichloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 155744131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).