6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine

C16H8ClF6N3O — CID 11292713

IUPAC6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
SMILESFc1cc(F)c(-c2c(Cl)nc(-c3ccco3)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C16H8ClF6N3O/c17-13-12(11-8(19)4-7(18)5-9(11)20)15(24-6-16(21,22)23)26-14(25-13)10-2-1-3-27-10/h1-5H,6H2,(H,24,25,26)
InChIKeyILYCKCZXFXHRMJ-UHFFFAOYSA-N
MW407.70 g/mol
LogP5.45
Rot. Bonds4

About 6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine

6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine (PubChem CID 11292713) has the molecular formula C16H8ClF6N3O and a molecular weight of 407.70 g/mol. Its IUPAC name is 6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
PubChem CID11292713
Molecular FormulaC16H8ClF6N3O
Molecular Weight407.70 g/mol
Exact Mass407.03
IUPAC Name6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
SMILESFc1cc(F)c(-c2c(Cl)nc(-c3ccco3)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C16H8ClF6N3O/c17-13-12(11-8(19)4-7(18)5-9(11)20)15(24-6-16(21,22)23)26-14(25-13)10-2-1-3-27-10/h1-5H,6H2,(H,24,25,26)
InChIKeyILYCKCZXFXHRMJ-UHFFFAOYSA-N
XLogP5.45
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.70
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine (CID 11292713) is 6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine is Fc1cc(F)c(-c2c(Cl)nc(-c3ccco3)nc2NCC(F)(F)F)c(F)c1.
What is the InChIKey of 6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine?
The InChIKey is ILYCKCZXFXHRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF6N3O/c17-13-12(11-8(19)4-7(18)5-9(11)20)15(24-6-16(21,22)23)26-14(25-13)10-2-1-3-27-10/h1-5H,6H2,(H,24,25,26).
What are the key properties of 6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine?
6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine has a molecular weight of 407.70 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(furan-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 11292713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).