1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

C12H16F3N5O — CID 114564644

IUPAC1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(C(F)(F)F)nc(N)n2)CC1
InChIInChI=1S/C12H16F3N5O/c1-8(21)19-3-2-4-20(6-5-19)10-7-9(12(13,14)15)17-11(16)18-10/h7H,2-6H2,1H3,(H2,16,17,18)
InChIKeyZGZWQDFRQZKUBU-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.14
Rot. Bonds1

About 1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 114564644) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID114564644
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(C(F)(F)F)nc(N)n2)CC1
InChIInChI=1S/C12H16F3N5O/c1-8(21)19-3-2-4-20(6-5-19)10-7-9(12(13,14)15)17-11(16)18-10/h7H,2-6H2,1H3,(H2,16,17,18)
InChIKeyZGZWQDFRQZKUBU-UHFFFAOYSA-N
XLogP1.14
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (CID 114564644) is 1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cc(C(F)(F)F)nc(N)n2)CC1.
What is the InChIKey of 1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZGZWQDFRQZKUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-8(21)19-3-2-4-20(6-5-19)10-7-9(12(13,14)15)17-11(16)18-10/h7H,2-6H2,1H3,(H2,16,17,18).
What are the key properties of 1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 303.29 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 114564644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).