2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide

C10H15Br2F3N4O — CID 134279369

IUPAC2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide
SMILESBr.Br.Cc1nc(N2CCNCCO2)cc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N4O.2BrH/c1-7-15-8(10(11,12)13)6-9(16-7)17-4-2-14-3-5-18-17;;/h6,14H,2-5H2,1H3;2*1H
InChIKeyPHGQJIICAVHQDP-UHFFFAOYSA-N
MW424.06 g/mol
LogP2.30
Rot. Bonds1

About 2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide

2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide (PubChem CID 134279369) has the molecular formula C10H15Br2F3N4O and a molecular weight of 424.06 g/mol. Its IUPAC name is 2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide.

Molecular Properties

Compound Name2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide
PubChem CID134279369
Molecular FormulaC10H15Br2F3N4O
Molecular Weight424.06 g/mol
Exact Mass421.96
IUPAC Name2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide
SMILESBr.Br.Cc1nc(N2CCNCCO2)cc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N4O.2BrH/c1-7-15-8(10(11,12)13)6-9(16-7)17-4-2-14-3-5-18-17;;/h6,14H,2-5H2,1H3;2*1H
InChIKeyPHGQJIICAVHQDP-UHFFFAOYSA-N
XLogP2.30
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.06
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-ethyl-2-N-(3-methoxypropyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 13883404
2-N-(3-methoxypropyl)-4-N-propan-2-yl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 13883406
1-[2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane
CID 17935441
4-[4-[2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine
CID 18315309
2-(1-amino-3-methoxypropyl)-N-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 57074353
6-methyl-N-(oxetan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 90245654
(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde
CID 134279156
(6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride
CID 134279321
(7S)-2-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
CID 134279360
2-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane
CID 134279370
(7S)-7-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde
CID 134279407
2,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 55031775

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide?
The IUPAC name of 2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide (CID 134279369) is 2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide.
What is the SMILES notation for 2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide?
The canonical SMILES for 2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide is Br.Br.Cc1nc(N2CCNCCO2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide?
The InChIKey is PHGQJIICAVHQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O.2BrH/c1-7-15-8(10(11,12)13)6-9(16-7)17-4-2-14-3-5-18-17;;/h6,14H,2-5H2,1H3;2*1H.
What are the key properties of 2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide?
2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide has a molecular weight of 424.06 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide is sourced from PubChem (CID 134279369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).