6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C21H17F3N4O4 — CID 71282911

IUPAC6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C21H17F3N4O4/c1-11(18(25)29)31-17-10-16(19(26)30)27-20(28-17)12-2-6-14(7-3-12)32-15-8-4-13(5-9-15)21(22,23)24/h2-11H,1H3,(H2,25,29)(H2,26,30)/t11-/m0/s1
InChIKeyKEDUVOFLBUTJTP-NSHDSACASA-N
MW446.39 g/mol
LogP3.31
Rot. Bonds7

About 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 71282911) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID71282911
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C21H17F3N4O4/c1-11(18(25)29)31-17-10-16(19(26)30)27-20(28-17)12-2-6-14(7-3-12)32-15-8-4-13(5-9-15)21(22,23)24/h2-11H,1H3,(H2,25,29)(H2,26,30)/t11-/m0/s1
InChIKeyKEDUVOFLBUTJTP-NSHDSACASA-N
XLogP3.31
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-2-[methyl(2-phenylethyl)amino]-6-phenoxypyrimidine-4-carboxamide
CID 148831598
2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide
CID 71283156
6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 71283176
2-[4-(4-Fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide
CID 71283187
6-[(4-Amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283190
2-(4-(4-Fluorophenoxy)phenyl)-6-(2-(hydroxymethyl)piperazin-1-yl)pyrimidine-4-carboxamide
CID 71283223
6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
CID 71283236
6-((3S,4S)-3,4-dihydroxypyrrolidin-1-yl)-2-(4-(4-fluorophenoxy)phenyl)pyrimidine-4-carboxamide
CID 71283242
6-[(1-Amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283249
6-(2-Carbamoylpiperazin-1-yl)-2-(4-(4-fluorophenoxy)phenyl) pyrimidine-4-carboxamide
CID 71283257
6-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283264
4-[6-Carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]morpholine-3-carboxamide
CID 71283308

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 71282911) is 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is C[C@H](Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is KEDUVOFLBUTJTP-NSHDSACASA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-11(18(25)29)31-17-10-16(19(26)30)27-20(28-17)12-2-6-14(7-3-12)32-15-8-4-13(5-9-15)21(22,23)24/h2-11H,1H3,(H2,25,29)(H2,26,30)/t11-/m0/s1.
What are the key properties of 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71282911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).