2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide

C22H20F4N4O — CID 90313324

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H20F4N4O/c1-21(2,3)30-19(31)17-9-14(22(24,25)26)5-7-15(17)12-4-6-16(18(23)8-12)13-10-28-20(27)29-11-13/h4-11H,1-3H3,(H,30,31)(H2,27,28,29)
InChIKeyOFSRNJJOAZHRBS-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.08
Rot. Bonds3

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide (PubChem CID 90313324) has the molecular formula C22H20F4N4O and a molecular weight of 432.42 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide
PubChem CID90313324
Molecular FormulaC22H20F4N4O
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H20F4N4O/c1-21(2,3)30-19(31)17-9-14(22(24,25)26)5-7-15(17)12-4-6-16(18(23)8-12)13-10-28-20(27)29-11-13/h4-11H,1-3H3,(H,30,31)(H2,27,28,29)
InChIKeyOFSRNJJOAZHRBS-UHFFFAOYSA-N
XLogP5.08
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
Aminopyrimidine amide, 18
CID 16118193
4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823586
Aminoquinazoline amide, 35
CID 25138148
6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10278414
Alkynylpyrimidine amide 6i
CID 11627419
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11689855

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide (CID 90313324) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide is CC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide?
The InChIKey is OFSRNJJOAZHRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O/c1-21(2,3)30-19(31)17-9-14(22(24,25)26)5-7-15(17)12-4-6-16(18(23)8-12)13-10-28-20(27)29-11-13/h4-11H,1-3H3,(H,30,31)(H2,27,28,29).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide has a molecular weight of 432.42 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90313324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).