1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one

C20H24F3N5O — CID 117087469

IUPAC1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1cc(NCc2cccc(C(F)(F)F)c2)nc(NCCCN2CCCC2=O)n1
InChIInChI=1S/C20H24F3N5O/c1-14-11-17(25-13-15-5-2-6-16(12-15)20(21,22)23)27-19(26-14)24-8-4-10-28-9-3-7-18(28)29/h2,5-6,11-12H,3-4,7-10,13H2,1H3,(H2,24,25,26,27)
InChIKeyKWVJLAHFMJKBOF-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.84
Rot. Bonds8

About 1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117087469) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117087469
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1cc(NCc2cccc(C(F)(F)F)c2)nc(NCCCN2CCCC2=O)n1
InChIInChI=1S/C20H24F3N5O/c1-14-11-17(25-13-15-5-2-6-16(12-15)20(21,22)23)27-19(26-14)24-8-4-10-28-9-3-7-18(28)29/h2,5-6,11-12H,3-4,7-10,13H2,1H3,(H2,24,25,26,27)
InChIKeyKWVJLAHFMJKBOF-UHFFFAOYSA-N
XLogP3.84
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one (CID 117087469) is 1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one is Cc1cc(NCc2cccc(C(F)(F)F)c2)nc(NCCCN2CCCC2=O)n1.
What is the InChIKey of 1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is KWVJLAHFMJKBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-14-11-17(25-13-15-5-2-6-16(12-15)20(21,22)23)27-19(26-14)24-8-4-10-28-9-3-7-18(28)29/h2,5-6,11-12H,3-4,7-10,13H2,1H3,(H2,24,25,26,27).
What are the key properties of 1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 407.44 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117087469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).