6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine

C22H22F4N5O+ — CID 150064481

IUPAC6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine
SMILESCN(C)c1cc(Oc2c(C3CCC3)ccc(-c3ccc(N)cn3)c2F)[nH+]c(C(F)(F)F)n1
InChIInChI=1S/C22H21F4N5O/c1-31(2)17-10-18(30-21(29-17)22(24,25)26)32-20-14(12-4-3-5-12)7-8-15(19(20)23)16-9-6-13(27)11-28-16/h6-12H,3-5,27H2,1-2H3/p+1
InChIKeyDNZDUNVJDIDOSZ-UHFFFAOYSA-O
MW448.44 g/mol
LogP4.82
Rot. Bonds5

About 6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine

6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine (PubChem CID 150064481) has the molecular formula C22H22F4N5O+ and a molecular weight of 448.44 g/mol. Its IUPAC name is 6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine.

Molecular Properties

Compound Name6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine
PubChem CID150064481
Molecular FormulaC22H22F4N5O+
Molecular Weight448.44 g/mol
Exact Mass448.18
IUPAC Name6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine
SMILESCN(C)c1cc(Oc2c(C3CCC3)ccc(-c3ccc(N)cn3)c2F)[nH+]c(C(F)(F)F)n1
InChIInChI=1S/C22H21F4N5O/c1-31(2)17-10-18(30-21(29-17)22(24,25)26)32-20-14(12-4-3-5-12)7-8-15(19(20)23)16-9-6-13(27)11-28-16/h6-12H,3-5,27H2,1-2H3/p+1
InChIKeyDNZDUNVJDIDOSZ-UHFFFAOYSA-O
XLogP4.82
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine?
The IUPAC name of 6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine (CID 150064481) is 6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine.
What is the SMILES notation for 6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine?
The canonical SMILES for 6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine is CN(C)c1cc(Oc2c(C3CCC3)ccc(-c3ccc(N)cn3)c2F)[nH+]c(C(F)(F)F)n1.
What is the InChIKey of 6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine?
The InChIKey is DNZDUNVJDIDOSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21F4N5O/c1-31(2)17-10-18(30-21(29-17)22(24,25)26)32-20-14(12-4-3-5-12)7-8-15(19(20)23)16-9-6-13(27)11-28-16/h6-12H,3-5,27H2,1-2H3/p+1.
What are the key properties of 6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine?
6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine has a molecular weight of 448.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-amino-2-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-1-ium-4-amine is sourced from PubChem (CID 150064481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).