4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C18H19F3N4O — CID 52942200

IUPAC4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCOCCNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C18H19F3N4O/c1-26-9-8-23-7-3-6-15-11-16(25-17(12-22)24-15)13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10-11,23H,3,6-9H2,1H3
InChIKeyKKTXBHJKYUPNJF-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.20
Rot. Bonds8

About 4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 52942200) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID52942200
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCOCCNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C18H19F3N4O/c1-26-9-8-23-7-3-6-15-11-16(25-17(12-22)24-15)13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10-11,23H,3,6-9H2,1H3
InChIKeyKKTXBHJKYUPNJF-UHFFFAOYSA-N
XLogP3.20
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
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-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 52942200) is 4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is COCCNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1.
What is the InChIKey of 4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is KKTXBHJKYUPNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c1-26-9-8-23-7-3-6-15-11-16(25-17(12-22)24-15)13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10-11,23H,3,6-9H2,1H3.
What are the key properties of 4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 364.37 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 52942200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).