[3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

C19H23F3N4O4S — CID 155843494

IUPAC[3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ccnc(C2COCCN2C(=O)c2sccc2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-4-20(3)14-5-7-18-16(19-14)13-11-23-9-8-21(13)17(22)15-12(2)6-10-24-15;3-2(4,5)1(6)7/h5-7,10,13H,4,8-9,11H2,1-3H3;(H,6,7)
InChIKeyBWIKJIKYUOGVMM-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.15
Rot. Bonds4

About [3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

[3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155843494) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is [3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155843494
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Name[3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ccnc(C2COCCN2C(=O)c2sccc2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-4-20(3)14-5-7-18-16(19-14)13-11-23-9-8-21(13)17(22)15-12(2)6-10-24-15;3-2(4,5)1(6)7/h5-7,10,13H,4,8-9,11H2,1-3H3;(H,6,7)
InChIKeyBWIKJIKYUOGVMM-UHFFFAOYSA-N
XLogP3.15
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2,6-dimethyl-4-pyridinyl)-[(3R)-3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]methanone
CID 97483353
[3-(1-methylpyrrol-2-yl)morpholin-4-yl]-(3-methylthiophen-2-yl)methanone
CID 86794107
(3S)-4-(3-methylthiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513592
1-[3-(4-morpholin-4-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842670
[(3S)-3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone
CID 124990143
2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile
CID 97346590
[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]-thiophen-2-ylmethanone
CID 131642541
N-(2-methoxyethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840150
N-[[2-[1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 110117255
[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155849076
[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865800
[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842614

Frequently Asked Questions

What is the IUPAC name of [3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155843494) is [3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is CCN(C)c1ccnc(C2COCCN2C(=O)c2sccc2C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BWIKJIKYUOGVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.C2HF3O2/c1-4-20(3)14-5-7-18-16(19-14)13-11-23-9-8-21(13)17(22)15-12(2)6-10-24-15;3-2(4,5)1(6)7/h5-7,10,13H,4,8-9,11H2,1-3H3;(H,6,7).
What are the key properties of [3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).