N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide

C19H20F3N5O — CID 11625302

IUPACN-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide
SMILESCC(=O)NCCNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C19H20F3N5O/c1-13(28)25-9-8-24-7-3-6-16-11-17(27-18(12-23)26-16)14-4-2-5-15(10-14)19(20,21)22/h2,4-5,10-11,24H,3,6-9H2,1H3,(H,25,28)
InChIKeyPXSHLTGHGRVAMM-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.69
Rot. Bonds8

About N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide

N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide (PubChem CID 11625302) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide
PubChem CID11625302
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC NameN-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide
SMILESCC(=O)NCCNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C19H20F3N5O/c1-13(28)25-9-8-24-7-3-6-16-11-17(27-18(12-23)26-16)14-4-2-5-15(10-14)19(20,21)22/h2,4-5,10-11,24H,3,6-9H2,1H3,(H,25,28)
InChIKeyPXSHLTGHGRVAMM-UHFFFAOYSA-N
XLogP2.69
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.69
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 N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide?
The IUPAC name of N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide (CID 11625302) is N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide is CC(=O)NCCNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1.
What is the InChIKey of N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide?
The InChIKey is PXSHLTGHGRVAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-13(28)25-9-8-24-7-3-6-16-11-17(27-18(12-23)26-16)14-4-2-5-15(10-14)19(20,21)22/h2,4-5,10-11,24H,3,6-9H2,1H3,(H,25,28).
What are the key properties of N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide?
N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide has a molecular weight of 391.40 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethyl]acetamide is sourced from PubChem (CID 11625302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).