5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine

C23H17F3N4O — CID 153393171

IUPAC5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine
SMILESCc1cc(-c2c(Oc3ccccc3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C23H17F3N4O/c1-13-11-15(12-18(28-13)21(25)26)19-20(14-7-9-16(24)10-8-14)29-23(27)30-22(19)31-17-5-3-2-4-6-17/h2-12,21H,1H3,(H2,27,29,30)
InChIKeyZOYLLBTWQHPHSC-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.97
Rot. Bonds5

About 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine (PubChem CID 153393171) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine
PubChem CID153393171
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine
SMILESCc1cc(-c2c(Oc3ccccc3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C23H17F3N4O/c1-13-11-15(12-18(28-13)21(25)26)19-20(14-7-9-16(24)10-8-14)29-23(27)30-22(19)31-17-5-3-2-4-6-17/h2-12,21H,1H3,(H2,27,29,30)
InChIKeyZOYLLBTWQHPHSC-UHFFFAOYSA-N
XLogP5.97
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine?
The IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine (CID 153393171) is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine.
What is the SMILES notation for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine?
The canonical SMILES for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine is Cc1cc(-c2c(Oc3ccccc3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine?
The InChIKey is ZOYLLBTWQHPHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-13-11-15(12-18(28-13)21(25)26)19-20(14-7-9-16(24)10-8-14)29-23(27)30-22(19)31-17-5-3-2-4-6-17/h2-12,21H,1H3,(H2,27,29,30).
What are the key properties of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine?
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine has a molecular weight of 422.41 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-phenoxypyrimidin-2-amine is sourced from PubChem (CID 153393171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).