5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine

C14H11Cl2F5N4O — CID 162513938

IUPAC5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine
SMILESCC(CNc1ncnc(C(F)F)c1Cl)Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11Cl2F5N4O/c1-6(3-22-12-9(16)10(11(17)18)24-5-25-12)26-13-8(15)2-7(4-23-13)14(19,20)21/h2,4-6,11H,3H2,1H3,(H,22,24,25)
InChIKeyJPKMGQQHGOBDEK-UHFFFAOYSA-N
MW417.17 g/mol
LogP5.01
Rot. Bonds6

About 5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine

5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine (PubChem CID 162513938) has the molecular formula C14H11Cl2F5N4O and a molecular weight of 417.17 g/mol. Its IUPAC name is 5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine
PubChem CID162513938
Molecular FormulaC14H11Cl2F5N4O
Molecular Weight417.17 g/mol
Exact Mass416.02
IUPAC Name5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine
SMILESCC(CNc1ncnc(C(F)F)c1Cl)Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11Cl2F5N4O/c1-6(3-22-12-9(16)10(11(17)18)24-5-25-12)26-13-8(15)2-7(4-23-13)14(19,20)21/h2,4-6,11H,3H2,1H3,(H,22,24,25)
InChIKeyJPKMGQQHGOBDEK-UHFFFAOYSA-N
XLogP5.01
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.17
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine (CID 162513938) is 5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine is CC(CNc1ncnc(C(F)F)c1Cl)Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine?
The InChIKey is JPKMGQQHGOBDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F5N4O/c1-6(3-22-12-9(16)10(11(17)18)24-5-25-12)26-13-8(15)2-7(4-23-13)14(19,20)21/h2,4-6,11H,3H2,1H3,(H,22,24,25).
What are the key properties of 5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine?
5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine has a molecular weight of 417.17 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-6-(difluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 162513938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).