5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine

C22H21F3N4O2 — CID 153393186

IUPAC5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine
SMILESCc1cc(-c2c(OC3CCOCC3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C22H21F3N4O2/c1-12-10-14(11-17(27-12)20(24)25)18-19(13-2-4-15(23)5-3-13)28-22(26)29-21(18)31-16-6-8-30-9-7-16/h2-5,10-11,16,20H,6-9H2,1H3,(H2,26,28,29)
InChIKeyLYJXQCYLSUDJJP-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.73
Rot. Bonds5

About 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine (PubChem CID 153393186) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine
PubChem CID153393186
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine
SMILESCc1cc(-c2c(OC3CCOCC3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C22H21F3N4O2/c1-12-10-14(11-17(27-12)20(24)25)18-19(13-2-4-15(23)5-3-13)28-22(26)29-21(18)31-16-6-8-30-9-7-16/h2-5,10-11,16,20H,6-9H2,1H3,(H2,26,28,29)
InChIKeyLYJXQCYLSUDJJP-UHFFFAOYSA-N
XLogP4.73
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine?
The IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine (CID 153393186) is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine?
The canonical SMILES for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine is Cc1cc(-c2c(OC3CCOCC3)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-(oxan-4-yloxy)pyrimidin-2-amine?
The InChIKey is LYJXQCYLSUDJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-12-10-14(11-17(27-12)20(24)25)18-19(13-2-4-15(23)5-3-13)28-22(26)29-21(18)31-16-6-8-30-9-7-16/h2-5,10-11,16,20H,6-9H2,1H3,(H2,26,28,29).
What are the key properties of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine?
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine has a molecular weight of 430.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(oxan-4-yloxy)pyrimidin-2-amine is sourced from PubChem (CID 153393186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).