N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid

C22H20F3N5O5 — CID 117076895

IUPACN-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cc(-c2ccnc(N)n2)ccc1NC(=O)COc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O3.C2HF3O2/c1-13(26)23-18-11-14(16-9-10-22-20(21)25-16)7-8-17(18)24-19(27)12-28-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,23,26)(H,24,27)(H2,21,22,25);(H,6,7)
InChIKeyADUFXZIGMDMUIL-UHFFFAOYSA-N
MW491.43 g/mol
LogP3.34
Rot. Bonds6

About N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid

N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 117076895) has the molecular formula C22H20F3N5O5 and a molecular weight of 491.43 g/mol. Its IUPAC name is N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID117076895
Molecular FormulaC22H20F3N5O5
Molecular Weight491.43 g/mol
Exact Mass491.14
IUPAC NameN-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cc(-c2ccnc(N)n2)ccc1NC(=O)COc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O3.C2HF3O2/c1-13(26)23-18-11-14(16-9-10-22-20(21)25-16)7-8-17(18)24-19(27)12-28-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,23,26)(H,24,27)(H2,21,22,25);(H,6,7)
InChIKeyADUFXZIGMDMUIL-UHFFFAOYSA-N
XLogP3.34
TPSA156.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methylquinazolin-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11155432
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-2-phenoxyacetamide
CID 6463883
1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]-2-(propan-2-ylamino)ethanone
CID 16739812
(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739903
CID 16739919
CID 16739919
2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 16739933
2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729109
N-(3-methoxypropyl)-2-{4-[4-(2-pyridinyl)-2-pyrimidinyl]phenoxy}acetamide
CID 4252590
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527746
(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527805
3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 44527921
3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44527986

Frequently Asked Questions

What is the IUPAC name of N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid (CID 117076895) is N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1cc(-c2ccnc(N)n2)ccc1NC(=O)COc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ADUFXZIGMDMUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3.C2HF3O2/c1-13(26)23-18-11-14(16-9-10-22-20(21)25-16)7-8-17(18)24-19(27)12-28-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,23,26)(H,24,27)(H2,21,22,25);(H,6,7).
What are the key properties of N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid?
N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 491.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).