1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine

C24H31F2N7O2 — CID 11955852

IUPAC1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine
SMILESCC1CN(c2cc(N3CC(C)OC(C)C3)nc(-n3c(C(F)F)nc4cc(N)ccc43)n2)CC(C)O1
InChIInChI=1S/C24H31F2N7O2/c1-13-9-31(10-14(2)34-13)20-8-21(32-11-15(3)35-16(4)12-32)30-24(29-20)33-19-6-5-17(27)7-18(19)28-23(33)22(25)26/h5-8,13-16,22H,9-12,27H2,1-4H3
InChIKeyPYBWUZKLMWRYKH-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.56
Rot. Bonds4

About 1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine

1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine (PubChem CID 11955852) has the molecular formula C24H31F2N7O2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine
PubChem CID11955852
Molecular FormulaC24H31F2N7O2
Molecular Weight487.56 g/mol
Exact Mass487.25
IUPAC Name1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine
SMILESCC1CN(c2cc(N3CC(C)OC(C)C3)nc(-n3c(C(F)F)nc4cc(N)ccc43)n2)CC(C)O1
InChIInChI=1S/C24H31F2N7O2/c1-13-9-31(10-14(2)34-13)20-8-21(32-11-15(3)35-16(4)12-32)30-24(29-20)33-19-6-5-17(27)7-18(19)28-23(33)22(25)26/h5-8,13-16,22H,9-12,27H2,1-4H3
InChIKeyPYBWUZKLMWRYKH-UHFFFAOYSA-N
XLogP3.56
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine?
The IUPAC name of 1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine (CID 11955852) is 1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine.
What is the SMILES notation for 1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine?
The canonical SMILES for 1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine is CC1CN(c2cc(N3CC(C)OC(C)C3)nc(-n3c(C(F)F)nc4cc(N)ccc43)n2)CC(C)O1.
What is the InChIKey of 1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine?
The InChIKey is PYBWUZKLMWRYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N7O2/c1-13-9-31(10-14(2)34-13)20-8-21(32-11-15(3)35-16(4)12-32)30-24(29-20)33-19-6-5-17(27)7-18(19)28-23(33)22(25)26/h5-8,13-16,22H,9-12,27H2,1-4H3.
What are the key properties of 1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine?
1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine has a molecular weight of 487.56 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(2,6-dimethylmorpholin-4-yl)pyrimidin-2-yl]-2-(difluoromethyl)benzimidazol-5-amine is sourced from PubChem (CID 11955852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).