cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C15H19F3N4O — CID 165434627

IUPACcyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(N2CCCN(C(=O)C3CC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H19F3N4O/c1-10-19-12(15(16,17)18)9-13(20-10)21-5-2-6-22(8-7-21)14(23)11-3-4-11/h9,11H,2-8H2,1H3
InChIKeyDJLPOANSDWJCJX-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.25
Rot. Bonds2

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

cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 165434627) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID165434627
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Namecyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(N2CCCN(C(=O)C3CC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H19F3N4O/c1-10-19-12(15(16,17)18)9-13(20-10)21-5-2-6-22(8-7-21)14(23)11-3-4-11/h9,11H,2-8H2,1H3
InChIKeyDJLPOANSDWJCJX-UHFFFAOYSA-N
XLogP2.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)azepane-2,5-dione
CID 44407347
1-[6-(Methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 110266719
N-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl}-2-ethylbutanamide
CID 72718149
2,2-Dimethyl-1-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 91631570
Cyclobutyl(4-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 91631625
(4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
CID 171359039
2-[[4-[2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
CID 22064050
2-Methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one
CID 22975159
2-cyclopropyl-N,N-dipropyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 118907918
N,2-dimethyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 132176747
1-[4-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone
CID 148195760
4-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 153884632

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 165434627) is cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is Cc1nc(N2CCCN(C(=O)C3CC3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is DJLPOANSDWJCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O/c1-10-19-12(15(16,17)18)9-13(20-10)21-5-2-6-22(8-7-21)14(23)11-3-4-11/h9,11H,2-8H2,1H3.
What are the key properties of cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 328.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 165434627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).