N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide

C19H22F3N5O3 — CID 122295200

IUPACN-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C19H22F3N5O3/c1-13-11-16(27-7-9-29-10-8-27)26-18(25-13)24-6-5-23-17(28)14-3-2-4-15(12-14)30-19(20,21)22/h2-4,11-12H,5-10H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyDYGCRFXSIUMHDJ-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.36
Rot. Bonds7

About N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide

N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide (PubChem CID 122295200) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide
PubChem CID122295200
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC NameN-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C19H22F3N5O3/c1-13-11-16(27-7-9-29-10-8-27)26-18(25-13)24-6-5-23-17(28)14-3-2-4-15(12-14)30-19(20,21)22/h2-4,11-12H,5-10H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyDYGCRFXSIUMHDJ-UHFFFAOYSA-N
XLogP2.36
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075278
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]naphthalene-2-carboxamide
CID 121075246
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide
CID 121075284
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122295248
3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122294494
4-(dimethylamino)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295171
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-4-pentoxybenzamide
CID 122295213
2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]acetamide
CID 122295266
3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075232
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide
CID 122294939

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide (CID 122295200) is N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide is Cc1cc(N2CCOCC2)nc(NCCNC(=O)c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is DYGCRFXSIUMHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-13-11-16(27-7-9-29-10-8-27)26-18(25-13)24-6-5-23-17(28)14-3-2-4-15(12-14)30-19(20,21)22/h2-4,11-12H,5-10H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide?
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 425.41 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122295200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).