1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine

C13H11F5N4 — CID 162613421

IUPAC1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine
SMILESCNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F
InChIInChI=1S/C13H11F5N4/c1-19-3-7-2-10(20-6-9(7)11(14)15)8-4-21-12(22-5-8)13(16,17)18/h2,4-6,11,19H,3H2,1H3
InChIKeyIUIUFZMMVYFWLH-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.21
Rot. Bonds4

About 1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine

1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine (PubChem CID 162613421) has the molecular formula C13H11F5N4 and a molecular weight of 318.25 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine
PubChem CID162613421
Molecular FormulaC13H11F5N4
Molecular Weight318.25 g/mol
Exact Mass318.09
IUPAC Name1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine
SMILESCNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F
InChIInChI=1S/C13H11F5N4/c1-19-3-7-2-10(20-6-9(7)11(14)15)8-4-21-12(22-5-8)13(16,17)18/h2,4-6,11,19H,3H2,1H3
InChIKeyIUIUFZMMVYFWLH-UHFFFAOYSA-N
XLogP3.21
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine (CID 162613421) is 1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine is CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine?
The InChIKey is IUIUFZMMVYFWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N4/c1-19-3-7-2-10(20-6-9(7)11(14)15)8-4-21-12(22-5-8)13(16,17)18/h2,4-6,11,19H,3H2,1H3.
What are the key properties of 1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine?
1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine has a molecular weight of 318.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 162613421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).