N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

C20H25F3N6O2 — CID 21081216

IUPACN-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C20H25F3N6O2/c1-14(30)24-5-6-25-18-17(20(21,22)23)12-26-19(28-18)27-16-4-2-3-15(11-16)13-29-7-9-31-10-8-29/h2-4,11-12H,5-10,13H2,1H3,(H,24,30)(H2,25,26,27,28)
InChIKeyHCEBVYUSVRHRLT-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.62
Rot. Bonds8

About N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 21081216) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID21081216
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC NameN-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C20H25F3N6O2/c1-14(30)24-5-6-25-18-17(20(21,22)23)12-26-19(28-18)27-16-4-2-3-15(11-16)13-29-7-9-31-10-8-29/h2-4,11-12H,5-10,13H2,1H3,(H,24,30)(H2,25,26,27,28)
InChIKeyHCEBVYUSVRHRLT-UHFFFAOYSA-N
XLogP2.62
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Gsk-3494245
CID 126571915
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
Imanixil
CID 216289
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
Pyrido[2,3-d]pyrimidin-7-one 2
CID 5330331
Pyrido[2,3-d]pyrimidin-7-one 7
CID 5330335
Pyrido[2,3-d]pyrimidin-7-one 11
CID 5330338
Pyrido[2,3-d]pyrimidin-7-one 13
CID 5330340
Pyrido[2,3-d]pyrimidin-7-one 21
CID 5330348
Pyrido[2,3-d]pyrimidin-7-one 27
CID 5330354
Syk Inhibitor II
CID 9549296
N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 21081216) is N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is HCEBVYUSVRHRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-14(30)24-5-6-25-18-17(20(21,22)23)12-26-19(28-18)27-16-4-2-3-15(11-16)13-29-7-9-31-10-8-29/h2-4,11-12H,5-10,13H2,1H3,(H,24,30)(H2,25,26,27,28).
What are the key properties of N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 438.45 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 21081216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).