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

C18H20F3N5O3 — CID 122327974

IUPACN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)29-14-3-1-13(2-4-14)17(27)23-6-5-22-15-11-16(25-12-24-15)26-7-9-28-10-8-26/h1-4,11-12H,5-10H2,(H,23,27)(H,22,24,25)
InChIKeyXKXIPFNPQLMFFY-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.05
Rot. Bonds7

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

N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide (PubChem CID 122327974) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide
PubChem CID122327974
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC NameN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)29-14-3-1-13(2-4-14)17(27)23-6-5-22-15-11-16(25-12-24-15)26-7-9-28-10-8-26/h1-4,11-12H,5-10H2,(H,23,27)(H,22,24,25)
InChIKeyXKXIPFNPQLMFFY-UHFFFAOYSA-N
XLogP2.05
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.05
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

4-iodo-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328145
4-methylsulfanyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328012
3-fluoro-4-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122327988
6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-amine
CID 122282584
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 70702890
N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethoxy)benzamide
CID 90545034
2-(4-fluorophenoxy)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327933
4-ethoxy-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 50945333
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 122295200
2-cyclopropyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327986
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide
CID 122328147
4-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699188

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide (CID 122327974) is N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide is O=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is XKXIPFNPQLMFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c19-18(20,21)29-14-3-1-13(2-4-14)17(27)23-6-5-22-15-11-16(25-12-24-15)26-7-9-28-10-8-26/h1-4,11-12H,5-10H2,(H,23,27)(H,22,24,25).
What are the key properties of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide?
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 411.38 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122327974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).