2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C14H19F3N4O — CID 72910880

IUPAC2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCc1nc(C)c(C)c(N2CCCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C14H19F3N4O/c1-9-10(2)18-11(3)19-12(9)20-5-4-6-21(8-7-20)13(22)14(15,16)17/h4-8H2,1-3H3
InChIKeyDMSCTYLWGMGKBC-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.00
Rot. Bonds1

About 2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 72910880) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID72910880
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCc1nc(C)c(C)c(N2CCCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C14H19F3N4O/c1-9-10(2)18-11(3)19-12(9)20-5-4-6-21(8-7-20)13(22)14(15,16)17/h4-8H2,1-3H3
InChIKeyDMSCTYLWGMGKBC-UHFFFAOYSA-N
XLogP2.00
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 72910880) is 2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is Cc1nc(C)c(C)c(N2CCCN(C(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is DMSCTYLWGMGKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-9-10(2)18-11(3)19-12(9)20-5-4-6-21(8-7-20)13(22)14(15,16)17/h4-8H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 316.33 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 72910880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).