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

C16H22F3N5O — CID 133499016

IUPACcyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C16H22F3N5O/c1-22(2)13-10-12(16(17,18)19)20-15(21-13)24-7-3-6-23(8-9-24)14(25)11-4-5-11/h10-11H,3-9H2,1-2H3
InChIKeyTXPJDZZSYQLJMI-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.01
Rot. Bonds3

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

cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 133499016) has the molecular formula C16H22F3N5O and a molecular weight of 357.38 g/mol. Its IUPAC name is cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
PubChem CID133499016
Molecular FormulaC16H22F3N5O
Molecular Weight357.38 g/mol
Exact Mass357.18
IUPAC Namecyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C16H22F3N5O/c1-22(2)13-10-12(16(17,18)19)20-15(21-13)24-7-3-6-23(8-9-24)14(25)11-4-5-11/h10-11H,3-9H2,1-2H3
InChIKeyTXPJDZZSYQLJMI-UHFFFAOYSA-N
XLogP2.01
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
N,N-dimethyl-4-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-amine
CID 132426769
(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
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
(7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
CID 155071283
4-[2-(3-Methylbutylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-one
CID 169972811

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone (CID 133499016) is cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone is CN(C)c1cc(C(F)(F)F)nc(N2CCCN(C(=O)C3CC3)CC2)n1.
What is the InChIKey of cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is TXPJDZZSYQLJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O/c1-22(2)13-10-12(16(17,18)19)20-15(21-13)24-7-3-6-23(8-9-24)14(25)11-4-5-11/h10-11H,3-9H2,1-2H3.
What are the key properties of cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 357.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133499016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).