4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

C17H11ClF4N4O — CID 19966959

IUPAC4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)nc3)n2)c1
InChIInChI=1S/C17H11ClF4N4O/c18-14-5-4-10(9-24-14)13-6-7-23-16(26-13)25-11-2-1-3-12(8-11)27-17(21,22)15(19)20/h1-9,15H,(H,23,25,26)
InChIKeyCUPLJIYTJPAKKJ-UHFFFAOYSA-N
MW398.75 g/mol
LogP5.17
Rot. Bonds6

About 4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (PubChem CID 19966959) has the molecular formula C17H11ClF4N4O and a molecular weight of 398.75 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
PubChem CID19966959
Molecular FormulaC17H11ClF4N4O
Molecular Weight398.75 g/mol
Exact Mass398.06
IUPAC Name4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)nc3)n2)c1
InChIInChI=1S/C17H11ClF4N4O/c18-14-5-4-10(9-24-14)13-6-7-23-16(26-13)25-11-2-1-3-12(8-11)27-17(21,22)15(19)20/h1-9,15H,(H,23,25,26)
InChIKeyCUPLJIYTJPAKKJ-UHFFFAOYSA-N
XLogP5.17
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.75
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (CID 19966959) is 4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)nc3)n2)c1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is CUPLJIYTJPAKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N4O/c18-14-5-4-10(9-24-14)13-6-7-23-16(26-13)25-11-2-1-3-12(8-11)27-17(21,22)15(19)20/h1-9,15H,(H,23,25,26).
What are the key properties of 4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 398.75 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 19966959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).