N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

C20H23F3N6O3 — CID 21081252

IUPACN-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C20H23F3N6O3/c1-13(30)24-6-7-25-17-16(20(21,22)23)12-26-19(28-17)27-15-4-2-14(3-5-15)18(31)29-8-10-32-11-9-29/h2-5,12H,6-11H2,1H3,(H,24,30)(H2,25,26,27,28)
InChIKeyKDDFIWYDHDNAPD-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.26
Rot. Bonds7

About N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 21081252) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID21081252
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC NameN-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C20H23F3N6O3/c1-13(30)24-6-7-25-17-16(20(21,22)23)12-26-19(28-17)27-15-4-2-14(3-5-15)18(31)29-8-10-32-11-9-29/h2-5,12H,6-11H2,1H3,(H,24,30)(H2,25,26,27,28)
InChIKeyKDDFIWYDHDNAPD-UHFFFAOYSA-N
XLogP2.26
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.26
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

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CID 10062694
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CID 714698
CID 714698
CID 11511524
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CID 16118603
CID 16118603
CID 16118605
CID 16118605
CID 16118609
CID 16118609
CID 16118739
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CID 44464263
CID 44464263
CID 46865656
CID 46865656

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 21081252) is N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is KDDFIWYDHDNAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-13(30)24-6-7-25-17-16(20(21,22)23)12-26-19(28-17)27-15-4-2-14(3-5-15)18(31)29-8-10-32-11-9-29/h2-5,12H,6-11H2,1H3,(H,24,30)(H2,25,26,27,28).
What are the key properties of N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 452.44 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 21081252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).