4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine

C25H32F2N6O3 — CID 68692944

IUPAC4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOC(C)(C)C2)cc(N2CCOC(C)(C)C2)n1
InChIInChI=1S/C25H32F2N6O3/c1-24(2)14-31(9-11-35-24)18-13-19(32-10-12-36-25(3,4)15-32)29-23(28-18)33-16-7-6-8-17(34-5)20(16)30-22(33)21(26)27/h6-8,13,21H,9-12,14-15H2,1-5H3
InChIKeyVJTMMJLVNGWNTE-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.99
Rot. Bonds5

About 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine

4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine (PubChem CID 68692944) has the molecular formula C25H32F2N6O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine
PubChem CID68692944
Molecular FormulaC25H32F2N6O3
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOC(C)(C)C2)cc(N2CCOC(C)(C)C2)n1
InChIInChI=1S/C25H32F2N6O3/c1-24(2)14-31(9-11-35-24)18-13-19(32-10-12-36-25(3,4)15-32)29-23(28-18)33-16-7-6-8-17(34-5)20(16)30-22(33)21(26)27/h6-8,13,21H,9-12,14-15H2,1-5H3
InChIKeyVJTMMJLVNGWNTE-UHFFFAOYSA-N
XLogP3.99
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine?
The IUPAC name of 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine (CID 68692944) is 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine.
What is the SMILES notation for 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine?
The canonical SMILES for 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOC(C)(C)C2)cc(N2CCOC(C)(C)C2)n1.
What is the InChIKey of 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine?
The InChIKey is VJTMMJLVNGWNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O3/c1-24(2)14-31(9-11-35-24)18-13-19(32-10-12-36-25(3,4)15-32)29-23(28-18)33-16-7-6-8-17(34-5)20(16)30-22(33)21(26)27/h6-8,13,21H,9-12,14-15H2,1-5H3.
What are the key properties of 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine?
4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine has a molecular weight of 502.57 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine is sourced from PubChem (CID 68692944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).