4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C21H24F2N6O — CID 155376117

IUPAC4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nn(C)c(C)c1-c1nc(-c2ccnc(C(F)F)c2)cc(N2CCOCC2C)n1
InChIInChI=1S/C21H24F2N6O/c1-12-11-30-8-7-29(12)18-10-16(15-5-6-24-17(9-15)20(22)23)25-21(26-18)19-13(2)27-28(4)14(19)3/h5-6,9-10,12,20H,7-8,11H2,1-4H3
InChIKeyFFARLAYPZRRMBL-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.72
Rot. Bonds4

About 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine

4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155376117) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID155376117
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nn(C)c(C)c1-c1nc(-c2ccnc(C(F)F)c2)cc(N2CCOCC2C)n1
InChIInChI=1S/C21H24F2N6O/c1-12-11-30-8-7-29(12)18-10-16(15-5-6-24-17(9-15)20(22)23)25-21(26-18)19-13(2)27-28(4)14(19)3/h5-6,9-10,12,20H,7-8,11H2,1-4H3
InChIKeyFFARLAYPZRRMBL-UHFFFAOYSA-N
XLogP3.72
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 155376117) is 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine is Cc1nn(C)c(C)c1-c1nc(-c2ccnc(C(F)F)c2)cc(N2CCOCC2C)n1.
What is the InChIKey of 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is FFARLAYPZRRMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-12-11-30-8-7-29(12)18-10-16(15-5-6-24-17(9-15)20(22)23)25-21(26-18)19-13(2)27-28(4)14(19)3/h5-6,9-10,12,20H,7-8,11H2,1-4H3.
What are the key properties of 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 414.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155376117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).