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

C11H14F3N5O — CID 106773361

IUPAC4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2cc(N)nc(C(F)(F)F)n2)CC1=O
InChIInChI=1S/C11H14F3N5O/c1-18-3-2-4-19(6-9(18)20)8-5-7(15)16-10(17-8)11(12,13)14/h5H,2-4,6H2,1H3,(H2,15,16,17)
InChIKeyOGBBJGAHLZWINN-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.75
Rot. Bonds1

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

4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one (PubChem CID 106773361) has the molecular formula C11H14F3N5O and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
PubChem CID106773361
Molecular FormulaC11H14F3N5O
Molecular Weight289.26 g/mol
Exact Mass289.12
IUPAC Name4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2cc(N)nc(C(F)(F)F)n2)CC1=O
InChIInChI=1S/C11H14F3N5O/c1-18-3-2-4-19(6-9(18)20)8-5-7(15)16-10(17-8)11(12,13)14/h5H,2-4,6H2,1H3,(H2,15,16,17)
InChIKeyOGBBJGAHLZWINN-UHFFFAOYSA-N
XLogP0.75
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,6-diaminopyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887852
6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106770242
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 106767915
1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 102887824
4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102891514
4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one
CID 106748146
4-(6-aminopyrazin-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102846599
4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887789
6-(3,4-dimethylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773226
2-methyl-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carbonitrile
CID 102889041
1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 106769928
4-(6-aminopyrimidin-4-yl)-1-methylpiperazin-2-one
CID 80843839

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one (CID 106773361) is 4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2cc(N)nc(C(F)(F)F)n2)CC1=O.
What is the InChIKey of 4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is OGBBJGAHLZWINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O/c1-18-3-2-4-19(6-9(18)20)8-5-7(15)16-10(17-8)11(12,13)14/h5H,2-4,6H2,1H3,(H2,15,16,17).
What are the key properties of 4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 289.26 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 106773361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).