5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine

C14H12Cl3F3N4O — CID 162513980

IUPAC5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine
SMILESCC(Cl)c1ncnc(NCCOc2ncc(C(F)(F)F)cc2Cl)c1Cl
InChIInChI=1S/C14H12Cl3F3N4O/c1-7(15)11-10(17)12(24-6-23-11)21-2-3-25-13-9(16)4-8(5-22-13)14(18,19)20/h4-7H,2-3H2,1H3,(H,21,23,24)
InChIKeyBESMMPAGNBBQSP-UHFFFAOYSA-N
MW415.63 g/mol
LogP4.99
Rot. Bonds6

About 5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine

5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine (PubChem CID 162513980) has the molecular formula C14H12Cl3F3N4O and a molecular weight of 415.63 g/mol. Its IUPAC name is 5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine
PubChem CID162513980
Molecular FormulaC14H12Cl3F3N4O
Molecular Weight415.63 g/mol
Exact Mass414.00
IUPAC Name5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine
SMILESCC(Cl)c1ncnc(NCCOc2ncc(C(F)(F)F)cc2Cl)c1Cl
InChIInChI=1S/C14H12Cl3F3N4O/c1-7(15)11-10(17)12(24-6-23-11)21-2-3-25-13-9(16)4-8(5-22-13)14(18,19)20/h4-7H,2-3H2,1H3,(H,21,23,24)
InChIKeyBESMMPAGNBBQSP-UHFFFAOYSA-N
XLogP4.99
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine (CID 162513980) is 5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine is CC(Cl)c1ncnc(NCCOc2ncc(C(F)(F)F)cc2Cl)c1Cl.
What is the InChIKey of 5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine?
The InChIKey is BESMMPAGNBBQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3F3N4O/c1-7(15)11-10(17)12(24-6-23-11)21-2-3-25-13-9(16)4-8(5-22-13)14(18,19)20/h4-7H,2-3H2,1H3,(H,21,23,24).
What are the key properties of 5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine?
5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine has a molecular weight of 415.63 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(1-chloroethyl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 162513980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).