2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H14F3N3O — CID 136741318

IUPAC2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(N2CCCCCC2)[nH]1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)8-7-9(18)16-10(15-8)17-5-3-1-2-4-6-17/h7H,1-6H2,(H,15,16,18)
InChIKeyAZEQDHGVMUEDPK-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.17
Rot. Bonds1

About 2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741318) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741318
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(N2CCCCCC2)[nH]1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)8-7-9(18)16-10(15-8)17-5-3-1-2-4-6-17/h7H,1-6H2,(H,15,16,18)
InChIKeyAZEQDHGVMUEDPK-UHFFFAOYSA-N
XLogP2.17
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-Pyrrolidinyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406792
2-(Azepan-1-yl)-6-methylpyrimidin-4-ol
CID 135629606
2-Diethylamino-4-hydroxy-6-trifluoromethylpyrimidine
CID 135603401
2-Dipropylamino-6-trifluoromethyl-pyrimidin-4-ol
CID 135603402
2-(dibutylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135603403
2-(1,4-diazepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103230
2-(1,4-diazepan-1-yl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136126625
2-(azepan-1-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228725
2-(hexylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136350742
2-(Cyclopentylamino)-6-(trifluoromethyl)pyrimidin-4-ol
CID 136350747
2-(cyclohexylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136350751
2-(cycloheptylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136350759

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741318) is 2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(N2CCCCCC2)[nH]1.
What is the InChIKey of 2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is AZEQDHGVMUEDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)8-7-9(18)16-10(15-8)17-5-3-1-2-4-6-17/h7H,1-6H2,(H,15,16,18).
What are the key properties of 2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 261.25 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).