1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C23H29F3N6O2 — CID 67211249

IUPAC1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C23H29F3N6O2/c24-23(25,26)19-15-28-22(30-21(19)27-7-3-9-32-8-2-6-20(32)33)29-18-5-1-4-17(14-18)16-31-10-12-34-13-11-31/h1,4-5,14-15H,2-3,6-13,16H2,(H2,27,28,29,30)
InChIKeyLLUBUJVLUKCNHS-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.50
Rot. Bonds9

About 1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 67211249) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID67211249
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Name1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C23H29F3N6O2/c24-23(25,26)19-15-28-22(30-21(19)27-7-3-9-32-8-2-6-20(32)33)29-18-5-1-4-17(14-18)16-31-10-12-34-13-11-31/h1,4-5,14-15H,2-3,6-13,16H2,(H2,27,28,29,30)
InChIKeyLLUBUJVLUKCNHS-UHFFFAOYSA-N
XLogP3.50
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 67211249) is 1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is LLUBUJVLUKCNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c24-23(25,26)19-15-28-22(30-21(19)27-7-3-9-32-8-2-6-20(32)33)29-18-5-1-4-17(14-18)16-31-10-12-34-13-11-31/h1,4-5,14-15H,2-3,6-13,16H2,(H2,27,28,29,30).
What are the key properties of 1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 478.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 67211249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).