4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C20H21F3N6O — CID 11704419

IUPAC4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCNCCN2CCNC2=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)15-4-1-3-14(11-15)17-12-16(27-18(13-24)28-17)5-2-6-25-7-9-29-10-8-26-19(29)30/h1,3-4,11-12,25H,2,5-10H2,(H,26,30)
InChIKeyVFYVPQLCHFGHHJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.58
Rot. Bonds8

About 4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 11704419) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID11704419
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCNCCN2CCNC2=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)15-4-1-3-14(11-15)17-12-16(27-18(13-24)28-17)5-2-6-25-7-9-29-10-8-26-19(29)30/h1,3-4,11-12,25H,2,5-10H2,(H,26,30)
InChIKeyVFYVPQLCHFGHHJ-UHFFFAOYSA-N
XLogP2.58
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.58
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 4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 11704419) is 4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is N#Cc1nc(CCCNCCN2CCNC2=O)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is VFYVPQLCHFGHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)15-4-1-3-14(11-15)17-12-16(27-18(13-24)28-17)5-2-6-25-7-9-29-10-8-26-19(29)30/h1,3-4,11-12,25H,2,5-10H2,(H,26,30).
What are the key properties of 4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 418.42 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 11704419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).