[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone

C13H18F3N5O — CID 67619208

IUPAC[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone
SMILESCCNCc1cc(C(=O)N2CCNCC2)nc(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N5O/c1-2-17-8-9-7-10(20-12(19-9)13(14,15)16)11(22)21-5-3-18-4-6-21/h7,17-18H,2-6,8H2,1H3
InChIKeyIXVPHWJOGBYILR-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.65
Rot. Bonds4

About [6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone

[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone (PubChem CID 67619208) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is [6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone
PubChem CID67619208
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC Name[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone
SMILESCCNCc1cc(C(=O)N2CCNCC2)nc(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N5O/c1-2-17-8-9-7-10(20-12(19-9)13(14,15)16)11(22)21-5-3-18-4-6-21/h7,17-18H,2-6,8H2,1H3
InChIKeyIXVPHWJOGBYILR-UHFFFAOYSA-N
XLogP0.65
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone?
The IUPAC name of [6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone (CID 67619208) is [6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone is CCNCc1cc(C(=O)N2CCNCC2)nc(C(F)(F)F)n1.
What is the InChIKey of [6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone?
The InChIKey is IXVPHWJOGBYILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O/c1-2-17-8-9-7-10(20-12(19-9)13(14,15)16)11(22)21-5-3-18-4-6-21/h7,17-18H,2-6,8H2,1H3.
What are the key properties of [6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone?
[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone has a molecular weight of 317.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 67619208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).