[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone

C16H14F4N4O — CID 166307402

IUPAC[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone
SMILESCC1(c2ccc(F)cc2)CN(C(=O)c2cnc(N)nc2C(F)(F)F)C1
InChIInChI=1S/C16H14F4N4O/c1-15(9-2-4-10(17)5-3-9)7-24(8-15)13(25)11-6-22-14(21)23-12(11)16(18,19)20/h2-6H,7-8H2,1H3,(H2,21,22,23)
InChIKeyHZTGGHPAJITRCG-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.63
Rot. Bonds2

About [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone

[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone (PubChem CID 166307402) has the molecular formula C16H14F4N4O and a molecular weight of 354.31 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone
PubChem CID166307402
Molecular FormulaC16H14F4N4O
Molecular Weight354.31 g/mol
Exact Mass354.11
IUPAC Name[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone
SMILESCC1(c2ccc(F)cc2)CN(C(=O)c2cnc(N)nc2C(F)(F)F)C1
InChIInChI=1S/C16H14F4N4O/c1-15(9-2-4-10(17)5-3-9)7-24(8-15)13(25)11-6-22-14(21)23-12(11)16(18,19)20/h2-6H,7-8H2,1H3,(H2,21,22,23)
InChIKeyHZTGGHPAJITRCG-UHFFFAOYSA-N
XLogP2.63
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone?
The IUPAC name of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone (CID 166307402) is [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone?
The canonical SMILES for [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone is CC1(c2ccc(F)cc2)CN(C(=O)c2cnc(N)nc2C(F)(F)F)C1.
What is the InChIKey of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone?
The InChIKey is HZTGGHPAJITRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O/c1-15(9-2-4-10(17)5-3-9)7-24(8-15)13(25)11-6-22-14(21)23-12(11)16(18,19)20/h2-6H,7-8H2,1H3,(H2,21,22,23).
What are the key properties of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone?
[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone has a molecular weight of 354.31 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]methanone is sourced from PubChem (CID 166307402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).